N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

C29H38F4N6O4S — CID 167375015

IUPACN-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3C4CCC3CC(C(=O)NC3CCC(NS(=O)C(C)(C)C)(C(F)(F)F)CC3)C4)[nH]n2)c(F)cn1
InChIInChI=1S/C29H38F4N6O4S/c1-27(2,3)44(42)38-28(29(31,32)33)9-7-17(8-10-28)35-25(40)16-11-18-5-6-19(12-16)39(18)26(41)23-14-22(36-37-23)20-13-24(43-4)34-15-21(20)30/h13-19,38H,5-12H2,1-4H3,(H,35,40)(H,36,37)
InChIKeyWGUVTJHJTPZLEF-UHFFFAOYSA-N
MW642.72 g/mol
LogP4.41
Rot. Bonds7

About N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 167375015) has the molecular formula C29H38F4N6O4S and a molecular weight of 642.72 g/mol. Its IUPAC name is N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID167375015
Molecular FormulaC29H38F4N6O4S
Molecular Weight642.72 g/mol
Exact Mass642.26
IUPAC NameN-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3C4CCC3CC(C(=O)NC3CCC(NS(=O)C(C)(C)C)(C(F)(F)F)CC3)C4)[nH]n2)c(F)cn1
InChIInChI=1S/C29H38F4N6O4S/c1-27(2,3)44(42)38-28(29(31,32)33)9-7-17(8-10-28)35-25(40)16-11-18-5-6-19(12-16)39(18)26(41)23-14-22(36-37-23)20-13-24(43-4)34-15-21(20)30/h13-19,38H,5-12H2,1-4H3,(H,35,40)(H,36,37)
InChIKeyWGUVTJHJTPZLEF-UHFFFAOYSA-N
XLogP4.41
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.72
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 167375015) is N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is COc1cc(-c2cc(C(=O)N3C4CCC3CC(C(=O)NC3CCC(NS(=O)C(C)(C)C)(C(F)(F)F)CC3)C4)[nH]n2)c(F)cn1.
What is the InChIKey of N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is WGUVTJHJTPZLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F4N6O4S/c1-27(2,3)44(42)38-28(29(31,32)33)9-7-17(8-10-28)35-25(40)16-11-18-5-6-19(12-16)39(18)26(41)23-14-22(36-37-23)20-13-24(43-4)34-15-21(20)30/h13-19,38H,5-12H2,1-4H3,(H,35,40)(H,36,37).
What are the key properties of N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 642.72 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylsulfinylamino)-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 167375015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).