N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C27H32F2N6O2 — CID 156779434

About N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 156779434) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 156779434
• Molecular Formula: C27H32F2N6O2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)[C@@H]1CC2(CC2)CCC1(F)F
• InChI: InChI=1S/C27H32F2N6O2/c1-4-35-21(9-14-30-35)24(36)32-23(20-15-26(10-11-26)12-13-27(20,28)29)25(37)31-19-7-5-18(6-8-19)22-16(2)33-34-17(22)3/h5-9,14,20,23H,4,10-13,15H2,1-3H3,(H,31,37)(H,32,36)(H,33,34)/t20-,23-/m0/s1
• InChIKey: RXBSTUDBVRPNDF-REWPJTCUSA-N
• XLogP: 4.86
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 156779434) is N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)[C@@H]1CC2(CC2)CCC1(F)F.

What is the InChIKey of N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is RXBSTUDBVRPNDF-REWPJTCUSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-4-35-21(9-14-30-35)24(36)32-23(20-15-26(10-11-26)12-13-27(20,28)29)25(37)31-19-7-5-18(6-8-19)22-16(2)33-34-17(22)3/h5-9,14,20,23H,4,10-13,15H2,1-3H3,(H,31,37)(H,32,36)(H,33,34)/t20-,23-/m0/s1.

What are the key properties of N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(7S)-6,6-difluorospiro[2.5]octan-7-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 156779434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).