N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide

C29H22ClF3N8O — CID 140935052

About N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide

N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 140935052) has the molecular formula C29H22ClF3N8O and a molecular weight of 591.00 g/mol. Its IUPAC name is N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
• PubChem CID: 140935052
• Molecular Formula: C29H22ClF3N8O
• Molecular Weight: 591.00 g/mol
• Exact Mass: 590.16
• IUPAC Name: N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
• SMILES: O=C(CN1CCCC1)Nc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nncn42)cn1
• InChI: InChI=1S/C29H22ClF3N8O/c30-22-6-5-19(12-21(22)29(31,32)33)41-27-20-11-17(3-7-23(20)34-14-24(27)40-16-36-38-28(40)41)18-4-8-25(35-13-18)37-26(42)15-39-9-1-2-10-39/h3-8,11-14,16H,1-2,9-10,15H2,(H,35,37,42)
• InChIKey: MQBSXXRWZKMJQU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 93.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.00
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?

The IUPAC name of N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide (CID 140935052) is N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide.

What is the SMILES notation for N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?

The canonical SMILES for N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)Nc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(Cl)c(C(F)(F)F)c2)c2nncn42)cn1.

What is the InChIKey of N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?

The InChIKey is MQBSXXRWZKMJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N8O/c30-22-6-5-19(12-21(22)29(31,32)33)41-27-20-11-17(3-7-23(20)34-14-24(27)40-16-36-38-28(40)41)18-4-8-25(35-13-18)37-26(42)15-39-9-1-2-10-39/h3-8,11-14,16H,1-2,9-10,15H2,(H,35,37,42).

What are the key properties of N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?

N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 591.00 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 140935052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).