N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

C30H39F3N6O4S — CID 167375333

IUPACN-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCC5(CC4)N(S(=O)C(C)(C)C)CC5(F)F)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C30H39F3N6O4S/c1-27(2,3)44(42)39-17-30(32,33)29(39)8-5-19(6-9-29)35-25(40)18-7-12-38(28(15-18)10-11-28)26(41)23-14-22(36-37-23)20-13-24(43-4)34-16-21(20)31/h13-14,16,18-19H,5-12,15,17H2,1-4H3,(H,35,40)(H,36,37)
InChIKeySAHWIJMDZMPZMS-UHFFFAOYSA-N
MW636.74 g/mol
LogP4.21
Rot. Bonds6

About N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 167375333) has the molecular formula C30H39F3N6O4S and a molecular weight of 636.74 g/mol. Its IUPAC name is N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID167375333
Molecular FormulaC30H39F3N6O4S
Molecular Weight636.74 g/mol
Exact Mass636.27
IUPAC NameN-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCC5(CC4)N(S(=O)C(C)(C)C)CC5(F)F)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C30H39F3N6O4S/c1-27(2,3)44(42)39-17-30(32,33)29(39)8-5-19(6-9-29)35-25(40)18-7-12-38(28(15-18)10-11-28)26(41)23-14-22(36-37-23)20-13-24(43-4)34-16-21(20)31/h13-14,16,18-19H,5-12,15,17H2,1-4H3,(H,35,40)(H,36,37)
InChIKeySAHWIJMDZMPZMS-UHFFFAOYSA-N
XLogP4.21
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.74
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 167375333) is N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-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 N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-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)N3CCC(C(=O)NC4CCC5(CC4)N(S(=O)C(C)(C)C)CC5(F)F)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is SAHWIJMDZMPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N6O4S/c1-27(2,3)44(42)39-17-30(32,33)29(39)8-5-19(6-9-29)35-25(40)18-7-12-38(28(15-18)10-11-28)26(41)23-14-22(36-37-23)20-13-24(43-4)34-16-21(20)31/h13-14,16,18-19H,5-12,15,17H2,1-4H3,(H,35,40)(H,36,37).
What are the key properties of N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-yl)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-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 636.74 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylsulfinyl-3,3-difluoro-1-azaspiro[3.5]nonan-7-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 167375333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).