(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide

C26H25F2N5O — CID 146318529

IUPAC(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C26H25F2N5O/c1-14(26(34)31-17-5-3-15(4-6-17)16-11-30-32(2)12-16)25-19-7-18(8-20(19)25)33-13-29-23-9-21(27)22(28)10-24(23)33/h3-6,9-14,18-20,25H,7-8H2,1-2H3,(H,31,34)/t14-,18?,19-,20+,25?/m0/s1
InChIKeyIPMKRVVKWPOLNR-CYWOUZJUSA-N
MW461.52 g/mol
LogP5.19
Rot. Bonds5

About (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide

(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide (PubChem CID 146318529) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide
PubChem CID146318529
Molecular FormulaC26H25F2N5O
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C26H25F2N5O/c1-14(26(34)31-17-5-3-15(4-6-17)16-11-30-32(2)12-16)25-19-7-18(8-20(19)25)33-13-29-23-9-21(27)22(28)10-24(23)33/h3-6,9-14,18-20,25H,7-8H2,1-2H3,(H,31,34)/t14-,18?,19-,20+,25?/m0/s1
InChIKeyIPMKRVVKWPOLNR-CYWOUZJUSA-N
XLogP5.19
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide with MolForge

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Related Compounds

N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propanamide
CID 146318387
2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-hydroxyethyl)-2-bicyclo[2.2.0]hexanyl]propanamide
CID 156541888
2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(trifluoromethyl)-2-bicyclo[2.1.1]hexanyl]propanamide
CID 146318534
2-[4-(5,6-difluorobenzimidazol-1-yl)-2-methylcyclopentyl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 146318333
2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 139416919
N-[[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-6-methoxypyridine-3-carboxamide
CID 153288837
1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine
CID 146318337
[4-(1-methylpyrazol-4-yl)phenyl]thiourea
CID 169356710
2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 175631857
(2S)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide;(2R)-2-[2-(4-chlorophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 158662618
2-[2-(4-methylphenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 175630363
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide (CID 146318529) is (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide is C[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide?
The InChIKey is IPMKRVVKWPOLNR-CYWOUZJUSA-N. The full InChI is InChI=1S/C26H25F2N5O/c1-14(26(34)31-17-5-3-15(4-6-17)16-11-30-32(2)12-16)25-19-7-18(8-20(19)25)33-13-29-23-9-21(27)22(28)10-24(23)33/h3-6,9-14,18-20,25H,7-8H2,1-2H3,(H,31,34)/t14-,18?,19-,20+,25?/m0/s1.
What are the key properties of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide?
(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide has a molecular weight of 461.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]propanamide is sourced from PubChem (CID 146318529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).