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

C26H32F4N6O3 — CID 163296068

IUPAC(7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)N[C@H]4CN(CC(C)(C)F)CC4(F)F)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C26H32F4N6O3/c1-24(2,28)13-35-12-20(26(29,30)14-35)32-22(37)15-4-7-36(25(10-15)5-6-25)23(38)19-9-18(33-34-19)16-8-21(39-3)31-11-17(16)27/h8-9,11,15,20H,4-7,10,12-14H2,1-3H3,(H,32,37)(H,33,34)/t15-,20-/m0/s1
InChIKeyQPKDTLBNCFFARD-YWZLYKJASA-N
MW552.57 g/mol
LogP3.19
Rot. Bonds7

About (7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 163296068) has the molecular formula C26H32F4N6O3 and a molecular weight of 552.57 g/mol. Its IUPAC name is (7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID163296068
Molecular FormulaC26H32F4N6O3
Molecular Weight552.57 g/mol
Exact Mass552.25
IUPAC Name(7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)N[C@H]4CN(CC(C)(C)F)CC4(F)F)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C26H32F4N6O3/c1-24(2,28)13-35-12-20(26(29,30)14-35)32-22(37)15-4-7-36(25(10-15)5-6-25)23(38)19-9-18(33-34-19)16-8-21(39-3)31-11-17(16)27/h8-9,11,15,20H,4-7,10,12-14H2,1-3H3,(H,32,37)(H,33,34)/t15-,20-/m0/s1
InChIKeyQPKDTLBNCFFARD-YWZLYKJASA-N
XLogP3.19
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)pyrrolidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 163296068) is (7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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]4CN(CC(C)(C)F)CC4(F)F)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of (7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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 QPKDTLBNCFFARD-YWZLYKJASA-N. The full InChI is InChI=1S/C26H32F4N6O3/c1-24(2,28)13-35-12-20(26(29,30)14-35)32-22(37)15-4-7-36(25(10-15)5-6-25)23(38)19-9-18(33-34-19)16-8-21(39-3)31-11-17(16)27/h8-9,11,15,20H,4-7,10,12-14H2,1-3H3,(H,32,37)(H,33,34)/t15-,20-/m0/s1.
What are the key properties of (7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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 552.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(3S)-4,4-difluoro-1-(2-fluoro-2-methylpropyl)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 163296068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).