15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

C26H17ClF4N6O — CID 994051

About 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (PubChem CID 994051) has the molecular formula C26H17ClF4N6O and a molecular weight of 540.91 g/mol. Its IUPAC name is 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.

Molecular Properties

• Compound Name: 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
• PubChem CID: 994051
• Molecular Formula: C26H17ClF4N6O
• Molecular Weight: 540.91 g/mol
• Exact Mass: 540.11
• IUPAC Name: 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
• SMILES: O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3
• InChI: InChI=1S/C26H17ClF4N6O/c27-20-22(25(38)33-17-11-32-36(13-17)12-14-5-8-16(28)9-6-14)35-37-23(26(29,30)31)19-10-7-15-3-1-2-4-18(15)21(19)34-24(20)37/h1-6,8-9,11,13H,7,10,12H2,(H,33,38)
• InChIKey: QVYXPORYGRPTRL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.91
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?

The IUPAC name of 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (CID 994051) is 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.

What is the SMILES notation for 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?

The canonical SMILES for 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3.

What is the InChIKey of 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?

The InChIKey is QVYXPORYGRPTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4N6O/c27-20-22(25(38)33-17-11-32-36(13-17)12-14-5-8-16(28)9-6-14)35-37-23(26(29,30)31)19-10-7-15-3-1-2-4-18(15)21(19)34-24(20)37/h1-6,8-9,11,13H,7,10,12H2,(H,33,38).

What are the key properties of 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?

15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide has a molecular weight of 540.91 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is sourced from PubChem (CID 994051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).