(7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

C25H31F3N6O4 — CID 163296061

About (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

(7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 163296061) has the molecular formula C25H31F3N6O4 and a molecular weight of 536.56 g/mol. Its IUPAC name is (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
• PubChem CID: 163296061
• Molecular Formula: C25H31F3N6O4
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.24
• IUPAC Name: (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)N[C@H]4CCN(CC(F)(F)CO)C4)CC34CC4)[nH]n2)c(F)cn1
• InChI: InChI=1S/C25H31F3N6O4/c1-38-21-8-17(18(26)11-29-21)19-9-20(32-31-19)23(37)34-7-2-15(10-24(34)4-5-24)22(36)30-16-3-6-33(12-16)13-25(27,28)14-35/h8-9,11,15-16,35H,2-7,10,12-14H2,1H3,(H,30,36)(H,31,32)/t15-,16-/m0/s1
• InChIKey: LPSAGWGNPIBMGV-HOTGVXAUSA-N
• XLogP: 1.82
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?

The IUPAC name of (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 163296061) is (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide.

What is the SMILES notation for (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?

The canonical SMILES for (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide is COc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)N[C@H]4CCN(CC(F)(F)CO)C4)CC34CC4)[nH]n2)c(F)cn1.

What is the InChIKey of (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?

The InChIKey is LPSAGWGNPIBMGV-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H31F3N6O4/c1-38-21-8-17(18(26)11-29-21)19-9-20(32-31-19)23(37)34-7-2-15(10-24(34)4-5-24)22(36)30-16-3-6-33(12-16)13-25(27,28)14-35/h8-9,11,15-16,35H,2-7,10,12-14H2,1H3,(H,30,36)(H,31,32)/t15-,16-/m0/s1.

What are the key properties of (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?

(7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(3S)-1-(2,2-difluoro-3-hydroxypropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 163296061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).