N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H28F3N3O — CID 175283774

IUPACN-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCC1(C)C2C[C@H](NC(=O)c3cc4c(C(F)(F)F)cncc4[nH]3)C(C)(C)C1C2(C)C
InChIInChI=1S/C22H28F3N3O/c1-19(2)15-8-16(21(5,6)18(19)20(15,3)4)28-17(29)13-7-11-12(22(23,24)25)9-26-10-14(11)27-13/h7,9-10,15-16,18,27H,8H2,1-6H3,(H,28,29)/t15?,16-,18?/m0/s1
InChIKeyIVYVHKAPNONMJF-PQUAAJSLSA-N
MW407.48 g/mol
LogP5.41
Rot. Bonds2

About N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 175283774) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID175283774
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC NameN-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCC1(C)C2C[C@H](NC(=O)c3cc4c(C(F)(F)F)cncc4[nH]3)C(C)(C)C1C2(C)C
InChIInChI=1S/C22H28F3N3O/c1-19(2)15-8-16(21(5,6)18(19)20(15,3)4)28-17(29)13-7-11-12(22(23,24)25)9-26-10-14(11)27-13/h7,9-10,15-16,18,27H,8H2,1-6H3,(H,28,29)/t15?,16-,18?/m0/s1
InChIKeyIVYVHKAPNONMJF-PQUAAJSLSA-N
XLogP5.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

4-chloro-N-[(2S,3S,4S)-3,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 175283473
N-cyclooctyl-4,6-bis(trifluoromethyl)-1H-indole-2-carboxamide
CID 71663153
N-(2,2,5,5-tetramethyloxolan-3-yl)-3-(trifluoromethyl)pyridine-4-carboxamide
CID 154789749
4-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)benzamide
CID 104956518
4-chloro-N-(6-silaspiro[5.5]undecan-3-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 156715455
4-chloro-N-(6λ4-thiaspiro[5.5]undecan-3-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 167286917
N-(1,1-dimethylsilinan-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 156715362
N-[2-(trifluoromethyl)cyclohexyl]-3H-benzo[e]indole-2-carboxamide
CID 51114733
4,6-dimethyl-N-[(2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]-1H-indole-2-carboxamide
CID 122650312
4,6-dichloro-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-indole-2-carboxamide
CID 155545377
N-(3-amino-2,2-dimethylcyclobutyl)-3-(trifluoromethyl)benzamide
CID 114632488
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 114630661

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 175283774) is N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CC1(C)C2C[C@H](NC(=O)c3cc4c(C(F)(F)F)cncc4[nH]3)C(C)(C)C1C2(C)C.
What is the InChIKey of N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is IVYVHKAPNONMJF-PQUAAJSLSA-N. The full InChI is InChI=1S/C22H28F3N3O/c1-19(2)15-8-16(21(5,6)18(19)20(15,3)4)28-17(29)13-7-11-12(22(23,24)25)9-26-10-14(11)27-13/h7,9-10,15-16,18,27H,8H2,1-6H3,(H,28,29)/t15?,16-,18?/m0/s1.
What are the key properties of N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 5.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,2,6,6,7,7-hexamethyl-3-bicyclo[3.1.1]heptanyl]-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 175283774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).