(7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

C29H38F4N6O3S — CID 167064881

IUPAC(7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-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)NC4CCC(NSC(C)(C)C)(C(F)(F)F)CC4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C29H38F4N6O3S/c1-26(2,3)43-38-28(29(31,32)33)8-5-18(6-9-28)35-24(40)17-7-12-39(27(15-17)10-11-27)25(41)22-14-21(36-37-22)19-13-23(42-4)34-16-20(19)30/h13-14,16-18,38H,5-12,15H2,1-4H3,(H,35,40)(H,36,37)/t17-,18?,28?/m0/s1
InChIKeyLUEPRVUWLZRAPN-FESOMXASSA-N
MW626.72 g/mol
LogP5.40
Rot. Bonds7

About (7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

(7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 167064881) has the molecular formula C29H38F4N6O3S and a molecular weight of 626.72 g/mol. Its IUPAC name is (7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-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-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID167064881
Molecular FormulaC29H38F4N6O3S
Molecular Weight626.72 g/mol
Exact Mass626.27
IUPAC Name(7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-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)NC4CCC(NSC(C)(C)C)(C(F)(F)F)CC4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C29H38F4N6O3S/c1-26(2,3)43-38-28(29(31,32)33)8-5-18(6-9-28)35-24(40)17-7-12-39(27(15-17)10-11-27)25(41)22-14-21(36-37-22)19-13-23(42-4)34-16-20(19)30/h13-14,16-18,38H,5-12,15H2,1-4H3,(H,35,40)(H,36,37)/t17-,18?,28?/m0/s1
InChIKeyLUEPRVUWLZRAPN-FESOMXASSA-N
XLogP5.40
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-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-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 167064881) is (7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-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-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-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-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-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)NC4CCC(NSC(C)(C)C)(C(F)(F)F)CC4)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of (7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is LUEPRVUWLZRAPN-FESOMXASSA-N. The full InChI is InChI=1S/C29H38F4N6O3S/c1-26(2,3)43-38-28(29(31,32)33)8-5-18(6-9-28)35-24(40)17-7-12-39(27(15-17)10-11-27)25(41)22-14-21(36-37-22)19-13-23(42-4)34-16-20(19)30/h13-14,16-18,38H,5-12,15H2,1-4H3,(H,35,40)(H,36,37)/t17-,18?,28?/m0/s1.
What are the key properties of (7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
(7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 626.72 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[4-(tert-butylsulfanylamino)-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 167064881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).