N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

C36H37FN6O3 — CID 155114362

About N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155114362) has the molecular formula C36H37FN6O3 and a molecular weight of 620.73 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 155114362
• Molecular Formula: C36H37FN6O3
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.29
• IUPAC Name: N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CO6)c4)cc32)cc1
• InChI: InChI=1S/C36H37FN6O3/c1-20-32(21(2)42-41-20)23-5-8-26(9-6-23)39-34(44)33(40-35(45)36(37)12-13-36)29-10-7-22-3-4-24(15-30(22)29)25-11-14-38-31(16-25)43-18-28-17-27(43)19-46-28/h3-6,8-9,11,14-16,27-29,33H,7,10,12-13,17-19H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/t27-,28-,29+,33-/m0/s1
• InChIKey: PSKCKHPYHPTMCG-MKYOLNSUSA-N
• XLogP: 5.39
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (CID 155114362) is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CO6)c4)cc32)cc1.

What is the InChIKey of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is PSKCKHPYHPTMCG-MKYOLNSUSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-20-32(21(2)42-41-20)23-5-8-26(9-6-23)39-34(44)33(40-35(45)36(37)12-13-36)29-10-7-22-3-4-24(15-30(22)29)25-11-14-38-31(16-25)43-18-28-17-27(43)19-46-28/h3-6,8-9,11,14-16,27-29,33H,7,10,12-13,17-19H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/t27-,28-,29+,33-/m0/s1.

What are the key properties of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?

N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 620.73 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155114362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).