13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one

C28H24ClF3N8O5 — CID 176946822

IUPAC13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one
SMILESCc1cc(N)nc(-c2c(Cl)c3c(c4cnccc24)C(=O)N2CC4(CCN(C(=O)n5cn[nH]c5=O)C4)OCC2CO3)c1C(F)(F)F
InChIInChI=1S/C28H24ClF3N8O5/c1-13-6-17(33)36-22(20(13)28(30,31)32)18-15-2-4-34-7-16(15)19-23(21(18)29)44-8-14-9-45-27(11-39(14)24(19)41)3-5-38(10-27)26(43)40-12-35-37-25(40)42/h2,4,6-7,12,14H,3,5,8-11H2,1H3,(H2,33,36)(H,37,42)
InChIKeyPAHBSJPXBLUCRC-UHFFFAOYSA-N
MW645.00 g/mol
LogP3.09
Rot. Bonds1

About 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one

13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one (PubChem CID 176946822) has the molecular formula C28H24ClF3N8O5 and a molecular weight of 645.00 g/mol. Its IUPAC name is 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one
PubChem CID176946822
Molecular FormulaC28H24ClF3N8O5
Molecular Weight645.00 g/mol
Exact Mass644.15
IUPAC Name13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one
SMILESCc1cc(N)nc(-c2c(Cl)c3c(c4cnccc24)C(=O)N2CC4(CCN(C(=O)n5cn[nH]c5=O)C4)OCC2CO3)c1C(F)(F)F
InChIInChI=1S/C28H24ClF3N8O5/c1-13-6-17(33)36-22(20(13)28(30,31)32)18-15-2-4-34-7-16(15)19-23(21(18)29)44-8-14-9-45-27(11-39(14)24(19)41)3-5-38(10-27)26(43)40-12-35-37-25(40)42/h2,4,6-7,12,14H,3,5,8-11H2,1H3,(H2,33,36)(H,37,42)
InChIKeyPAHBSJPXBLUCRC-UHFFFAOYSA-N
XLogP3.09
TPSA161.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.00
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one?
The IUPAC name of 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one (CID 176946822) is 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one.
What is the SMILES notation for 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one?
The canonical SMILES for 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one is Cc1cc(N)nc(-c2c(Cl)c3c(c4cnccc24)C(=O)N2CC4(CCN(C(=O)n5cn[nH]c5=O)C4)OCC2CO3)c1C(F)(F)F.
What is the InChIKey of 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one?
The InChIKey is PAHBSJPXBLUCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N8O5/c1-13-6-17(33)36-22(20(13)28(30,31)32)18-15-2-4-34-7-16(15)19-23(21(18)29)44-8-14-9-45-27(11-39(14)24(19)41)3-5-38(10-27)26(43)40-12-35-37-25(40)42/h2,4,6-7,12,14H,3,5,8-11H2,1H3,(H2,33,36)(H,37,42).
What are the key properties of 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one?
13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one has a molecular weight of 645.00 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12-chloro-1'-(5-oxo-1H-1,2,4-triazole-4-carbonyl)spiro[6,10-dioxa-3,17-diazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),12,14(19),15,17-pentaene-5,3'-pyrrolidine]-2-one is sourced from PubChem (CID 176946822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).