(9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C74H70N24O3S — CID 159536114

IUPAC(9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-n4ccnn4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(-c4cn(C)nc4C)c2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(-c4cnc(C)s4)c2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C26H26N8O.C25H23N7OS.C23H21N9O/c1-16-10-18(6-8-28-16)23-4-5-24-25(30-23)34(21-7-9-33(24)14-21)26(35)29-20-11-19(12-27-13-20)22-15-32(3)31-17(22)2;1-15-9-17(5-7-27-15)21-3-4-22-24(30-21)32(20-6-8-31(22)14-20)25(33)29-19-10-18(11-26-12-19)23-13-28-16(2)34-23;1-15-12-16(4-7-24-15)19-2-3-20-22(27-19)32(18-6-10-30(20)14-18)23(33)28-21-13-17(5-8-25-21)31-11-9-26-29-31/h4-6,8,10-13,15,21H,7,9,14H2,1-3H3,(H,29,35);3-5,7,9-13,20H,6,8,14H2,1-2H3,(H,29,33);2-5,7-9,11-13,18H,6,10,14H2,1H3,(H,25,28,33)/t21-;20-;18-/m000/s1
InChIKeyMDPMVEIXWUOVOH-UFIXOOAMSA-N
MW1375.61 g/mol
LogP12.15
Rot. Bonds9

About (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159536114) has the molecular formula C74H70N24O3S and a molecular weight of 1375.61 g/mol. Its IUPAC name is (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID159536114
Molecular FormulaC74H70N24O3S
Molecular Weight1375.61 g/mol
Exact Mass1374.58
IUPAC Name(9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-n4ccnn4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(-c4cn(C)nc4C)c2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(-c4cnc(C)s4)c2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C26H26N8O.C25H23N7OS.C23H21N9O/c1-16-10-18(6-8-28-16)23-4-5-24-25(30-23)34(21-7-9-33(24)14-21)26(35)29-20-11-19(12-27-13-20)22-15-32(3)31-17(22)2;1-15-9-17(5-7-27-15)21-3-4-22-24(30-21)32(20-6-8-31(22)14-20)25(33)29-19-10-18(11-26-12-19)23-13-28-16(2)34-23;1-15-12-16(4-7-24-15)19-2-3-20-22(27-19)32(18-6-10-30(20)14-18)23(33)28-21-13-17(5-8-25-21)31-11-9-26-29-31/h4-6,8,10-13,15,21H,7,9,14H2,1-3H3,(H,29,35);3-5,7,9-13,20H,6,8,14H2,1-2H3,(H,29,33);2-5,7-9,11-13,18H,6,10,14H2,1H3,(H,25,28,33)/t21-;20-;18-/m000/s1
InChIKeyMDPMVEIXWUOVOH-UFIXOOAMSA-N
XLogP12.15
TPSA284.17 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.61
LogP ≤ 512.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159536114) is (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-n4ccnn4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(-c4cn(C)nc4C)c2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(-c4cnc(C)s4)c2)[C@H]2CCN3C2)ccn1.
What is the InChIKey of (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is MDPMVEIXWUOVOH-UFIXOOAMSA-N. The full InChI is InChI=1S/C26H26N8O.C25H23N7OS.C23H21N9O/c1-16-10-18(6-8-28-16)23-4-5-24-25(30-23)34(21-7-9-33(24)14-21)26(35)29-20-11-19(12-27-13-20)22-15-32(3)31-17(22)2;1-15-9-17(5-7-27-15)21-3-4-22-24(30-21)32(20-6-8-31(22)14-20)25(33)29-19-10-18(11-26-12-19)23-13-28-16(2)34-23;1-15-12-16(4-7-24-15)19-2-3-20-22(27-19)32(18-6-10-30(20)14-18)23(33)28-21-13-17(5-8-25-21)31-11-9-26-29-31/h4-6,8,10-13,15,21H,7,9,14H2,1-3H3,(H,29,35);3-5,7,9-13,20H,6,8,14H2,1-2H3,(H,29,33);2-5,7-9,11-13,18H,6,10,14H2,1H3,(H,25,28,33)/t21-;20-;18-/m000/s1.
What are the key properties of (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1375.61 g/mol, XLogP of 12.15, 9 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(triazol-1-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 159536114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).