N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

C29H33F3N6O3 — CID 156893541

IUPACN-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
SMILESCc1c[nH]c2cc(N(C)C(C(=O)NC3CCC(F)(F)CC3)c3cncc(F)c3)ccc12.N#CN1CC(O)CC1C=O
InChIInChI=1S/C23H25F3N4O.C6H8N2O2/c1-14-11-28-20-10-18(3-4-19(14)20)30(2)21(15-9-16(24)13-27-12-15)22(31)29-17-5-7-23(25,26)8-6-17;7-4-8-2-6(10)1-5(8)3-9/h3-4,9-13,17,21,28H,5-8H2,1-2H3,(H,29,31);3,5-6,10H,1-2H2
InChIKeyHXWJWCJYXPMBOW-UHFFFAOYSA-N
MW570.62 g/mol
LogP3.98
Rot. Bonds6

About N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (PubChem CID 156893541) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
PubChem CID156893541
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
SMILESCc1c[nH]c2cc(N(C)C(C(=O)NC3CCC(F)(F)CC3)c3cncc(F)c3)ccc12.N#CN1CC(O)CC1C=O
InChIInChI=1S/C23H25F3N4O.C6H8N2O2/c1-14-11-28-20-10-18(3-4-19(14)20)30(2)21(15-9-16(24)13-27-12-15)22(31)29-17-5-7-23(25,26)8-6-17;7-4-8-2-6(10)1-5(8)3-9/h3-4,9-13,17,21,28H,5-8H2,1-2H3,(H,29,31);3,5-6,10H,1-2H2
InChIKeyHXWJWCJYXPMBOW-UHFFFAOYSA-N
XLogP3.98
TPSA125.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide
CID 156894716
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892529
4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156894674
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893144
N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892625
2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide
CID 156893725
N-cyclohexyl-2-[methyl-(3-methyl-1H-indol-6-yl)amino]-2-pyridin-3-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156893615
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167550304
N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156893121
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide
CID 156892550
1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide
CID 156893664
(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide
CID 156892930

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (CID 156893541) is N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is Cc1c[nH]c2cc(N(C)C(C(=O)NC3CCC(F)(F)CC3)c3cncc(F)c3)ccc12.N#CN1CC(O)CC1C=O.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The InChIKey is HXWJWCJYXPMBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O.C6H8N2O2/c1-14-11-28-20-10-18(3-4-19(14)20)30(2)21(15-9-16(24)13-27-12-15)22(31)29-17-5-7-23(25,26)8-6-17;7-4-8-2-6(10)1-5(8)3-9/h3-4,9-13,17,21,28H,5-8H2,1-2H3,(H,29,31);3,5-6,10H,1-2H2.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile has a molecular weight of 570.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is sourced from PubChem (CID 156893541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).