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

C29H38F4N6O4 — CID 163294645

IUPAC(7S)-N-[4-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)(C(F)(F)F)CC4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C29H38F4N6O4/c1-38(2)12-13-43-28(29(31,32)33)7-4-19(5-8-28)35-25(40)18-6-11-39(27(16-18)9-10-27)26(41)23-15-22(36-37-23)20-14-24(42-3)34-17-21(20)30/h14-15,17-19H,4-13,16H2,1-3H3,(H,35,40)(H,36,37)/t18-,19?,28?/m0/s1
InChIKeySMJGJWOTRYBPCJ-VURWPYGMSA-N
MW610.65 g/mol
LogP3.94
Rot. Bonds9

About (7S)-N-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 163294645) has the molecular formula C29H38F4N6O4 and a molecular weight of 610.65 g/mol. Its IUPAC name is (7S)-N-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID163294645
Molecular FormulaC29H38F4N6O4
Molecular Weight610.65 g/mol
Exact Mass610.29
IUPAC Name(7S)-N-[4-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)(C(F)(F)F)CC4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C29H38F4N6O4/c1-38(2)12-13-43-28(29(31,32)33)7-4-19(5-8-28)35-25(40)18-6-11-39(27(16-18)9-10-27)26(41)23-15-22(36-37-23)20-14-24(42-3)34-17-21(20)30/h14-15,17-19H,4-13,16H2,1-3H3,(H,35,40)(H,36,37)/t18-,19?,28?/m0/s1
InChIKeySMJGJWOTRYBPCJ-VURWPYGMSA-N
XLogP3.94
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-N-[4-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)cyclohexyl]-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-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)cyclohexyl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 163294645) is (7S)-N-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)(C(F)(F)F)CC4)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of (7S)-N-[4-[2-(dimethylamino)ethoxy]-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 SMJGJWOTRYBPCJ-VURWPYGMSA-N. The full InChI is InChI=1S/C29H38F4N6O4/c1-38(2)12-13-43-28(29(31,32)33)7-4-19(5-8-28)35-25(40)18-6-11-39(27(16-18)9-10-27)26(41)23-15-22(36-37-23)20-14-24(42-3)34-17-21(20)30/h14-15,17-19H,4-13,16H2,1-3H3,(H,35,40)(H,36,37)/t18-,19?,28?/m0/s1.
What are the key properties of (7S)-N-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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 610.65 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[4-[2-(dimethylamino)ethoxy]-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 163294645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).