(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C21H24F3N7O3 — CID 121352702

IUPAC(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESCNC(=O)c1ccnc(NC(=O)N2C3=C(C=CC(C(=O)N[C@H](C)C(F)(F)F)N3)N3CC[C@H]2C3)c1
InChIInChI=1S/C21H24F3N7O3/c1-11(21(22,23)24)27-19(33)14-3-4-15-17(28-14)31(13-6-8-30(15)10-13)20(34)29-16-9-12(5-7-26-16)18(32)25-2/h3-5,7,9,11,13-14,28H,6,8,10H2,1-2H3,(H,25,32)(H,27,33)(H,26,29,34)/t11-,13+,14?/m1/s1
InChIKeyLSCREFCCMMUPEA-LXKBMQFRSA-N
MW479.46 g/mol
LogP1.13
Rot. Bonds4

About (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 121352702) has the molecular formula C21H24F3N7O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
PubChem CID121352702
Molecular FormulaC21H24F3N7O3
Molecular Weight479.46 g/mol
Exact Mass479.19
IUPAC Name(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESCNC(=O)c1ccnc(NC(=O)N2C3=C(C=CC(C(=O)N[C@H](C)C(F)(F)F)N3)N3CC[C@H]2C3)c1
InChIInChI=1S/C21H24F3N7O3/c1-11(21(22,23)24)27-19(33)14-3-4-15-17(28-14)31(13-6-8-30(15)10-13)20(34)29-16-9-12(5-7-26-16)18(32)25-2/h3-5,7,9,11,13-14,28H,6,8,10H2,1-2H3,(H,25,32)(H,27,33)(H,26,29,34)/t11-,13+,14?/m1/s1
InChIKeyLSCREFCCMMUPEA-LXKBMQFRSA-N
XLogP1.13
TPSA118.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide with MolForge

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Related Compounds

(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352469
8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352331
(9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352201
8-N-(4-cyano-2-pyridinyl)-5-N-ethyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 155001580
5-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352223
(9S)-5-N-cyclopropyl-8-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352516
8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352321
(9S)-5-N-(cyclopropylmethyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
CID 121352735
8-N-(4-nitro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824638
8-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824693
8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824585
(9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158507020

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 121352702) is (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is CNC(=O)c1ccnc(NC(=O)N2C3=C(C=CC(C(=O)N[C@H](C)C(F)(F)F)N3)N3CC[C@H]2C3)c1.
What is the InChIKey of (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The InChIKey is LSCREFCCMMUPEA-LXKBMQFRSA-N. The full InChI is InChI=1S/C21H24F3N7O3/c1-11(21(22,23)24)27-19(33)14-3-4-15-17(28-14)31(13-6-8-30(15)10-13)20(34)29-16-9-12(5-7-26-16)18(32)25-2/h3-5,7,9,11,13-14,28H,6,8,10H2,1-2H3,(H,25,32)(H,27,33)(H,26,29,34)/t11-,13+,14?/m1/s1.
What are the key properties of (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
(9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 479.46 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-(methylcarbamoyl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 121352702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).