N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

C37H39FN6O3 — CID 155101392

About N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155101392) has the molecular formula C37H39FN6O3 and a molecular weight of 634.76 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-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)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 155101392
• Molecular Formula: C37H39FN6O3
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.31
• IUPAC Name: N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-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]2CCCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CO6)c4)cc32)cc1
• InChI: InChI=1S/C37H39FN6O3/c1-21-33(22(2)43-42-21)24-8-10-27(11-9-24)40-35(45)34(41-36(46)37(38)13-14-37)30-5-3-4-23-6-7-25(16-31(23)30)26-12-15-39-32(17-26)44-19-29-18-28(44)20-47-29/h6-12,15-17,28-30,34H,3-5,13-14,18-20H2,1-2H3,(H,40,45)(H,41,46)(H,42,43)/t28-,29-,30+,34-/m0/s1
• InChIKey: CEGDXFLGAXMQOK-IANDGLOUSA-N
• XLogP: 5.78
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	5.78
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)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-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)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (CID 155101392) is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-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)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-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)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-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]2CCCc3ccc(-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)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is CEGDXFLGAXMQOK-IANDGLOUSA-N. The full InChI is InChI=1S/C37H39FN6O3/c1-21-33(22(2)43-42-21)24-8-10-27(11-9-24)40-35(45)34(41-36(46)37(38)13-14-37)30-5-3-4-23-6-7-25(16-31(23)30)26-12-15-39-32(17-26)44-19-29-18-28(44)20-47-29/h6-12,15-17,28-30,34H,3-5,13-14,18-20H2,1-2H3,(H,40,45)(H,41,46)(H,42,43)/t28-,29-,30+,34-/m0/s1.

What are the key properties of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?

N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 634.76 g/mol, XLogP of 5.78, 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)-7-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155101392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).