N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide

C34H38F3N5O2 — CID 138654827

IUPACN-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide
SMILESCn1cc(C2CCN(C(=O)C3C[C@]4(C)CCCC[C@]4(C)C3)CC2)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C34H38F3N5O2/c1-32-11-4-5-12-33(32,2)17-24(16-32)31(44)42-13-9-22(10-14-42)25-20-41(3)29-27(25)28(34(35,36)37)26(19-39-29)40-30(43)23-8-6-7-21(15-23)18-38/h6-8,15,19-20,22,24H,4-5,9-14,16-17H2,1-3H3,(H,40,43)/t24?,32-,33+
InChIKeyVUZRQQCQWKOHQC-WZZMKKNDSA-N
MW605.71 g/mol
LogP7.42
Rot. Bonds4

About N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide

N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide (PubChem CID 138654827) has the molecular formula C34H38F3N5O2 and a molecular weight of 605.71 g/mol. Its IUPAC name is N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide
PubChem CID138654827
Molecular FormulaC34H38F3N5O2
Molecular Weight605.71 g/mol
Exact Mass605.30
IUPAC NameN-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide
SMILESCn1cc(C2CCN(C(=O)C3C[C@]4(C)CCCC[C@]4(C)C3)CC2)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C34H38F3N5O2/c1-32-11-4-5-12-33(32,2)17-24(16-32)31(44)42-13-9-22(10-14-42)25-20-41(3)29-27(25)28(34(35,36)37)26(19-39-29)40-30(43)23-8-6-7-21(15-23)18-38/h6-8,15,19-20,22,24H,4-5,9-14,16-17H2,1-3H3,(H,40,43)/t24?,32-,33+
InChIKeyVUZRQQCQWKOHQC-WZZMKKNDSA-N
XLogP7.42
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide?
The IUPAC name of N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide (CID 138654827) is N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide.
What is the SMILES notation for N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide?
The canonical SMILES for N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide is Cn1cc(C2CCN(C(=O)C3C[C@]4(C)CCCC[C@]4(C)C3)CC2)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21.
What is the InChIKey of N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide?
The InChIKey is VUZRQQCQWKOHQC-WZZMKKNDSA-N. The full InChI is InChI=1S/C34H38F3N5O2/c1-32-11-4-5-12-33(32,2)17-24(16-32)31(44)42-13-9-22(10-14-42)25-20-41(3)29-27(25)28(34(35,36)37)26(19-39-29)40-30(43)23-8-6-7-21(15-23)18-38/h6-8,15,19-20,22,24H,4-5,9-14,16-17H2,1-3H3,(H,40,43)/t24?,32-,33+.
What are the key properties of N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide?
N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide has a molecular weight of 605.71 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3aR,7aS)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide is sourced from PubChem (CID 138654827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).