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

C25H30F4N6O3 — CID 163294669

IUPAC(1S,5R)-N-[4-amino-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)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(N)(C(F)(F)F)CC3)C4)[nH]n2)c(F)cn1
InChIInChI=1S/C25H30F4N6O3/c1-38-21-10-17(18(26)12-31-21)19-11-20(34-33-19)23(37)35-15-2-3-16(35)9-13(8-15)22(36)32-14-4-6-24(30,7-5-14)25(27,28)29/h10-16H,2-9,30H2,1H3,(H,32,36)(H,33,34)/t13?,14?,15-,16+,24?
InChIKeyXCKRORLVPWWIBI-CRWXLEPOSA-N
MW538.55 g/mol
LogP3.32
Rot. Bonds5

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

(1S,5R)-N-[4-amino-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 163294669) has the molecular formula C25H30F4N6O3 and a molecular weight of 538.55 g/mol. Its IUPAC name is (1S,5R)-N-[4-amino-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 Name(1S,5R)-N-[4-amino-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID163294669
Molecular FormulaC25H30F4N6O3
Molecular Weight538.55 g/mol
Exact Mass538.23
IUPAC Name(1S,5R)-N-[4-amino-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)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(N)(C(F)(F)F)CC3)C4)[nH]n2)c(F)cn1
InChIInChI=1S/C25H30F4N6O3/c1-38-21-10-17(18(26)12-31-21)19-11-20(34-33-19)23(37)35-15-2-3-16(35)9-13(8-15)22(36)32-14-4-6-24(30,7-5-14)25(27,28)29/h10-16H,2-9,30H2,1H3,(H,32,36)(H,33,34)/t13?,14?,15-,16+,24?
InChIKeyXCKRORLVPWWIBI-CRWXLEPOSA-N
XLogP3.32
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-N-[4-amino-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-amino-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 (1S,5R)-N-[4-amino-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 163294669) is (1S,5R)-N-[4-amino-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 (1S,5R)-N-[4-amino-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 (1S,5R)-N-[4-amino-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)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(N)(C(F)(F)F)CC3)C4)[nH]n2)c(F)cn1.
What is the InChIKey of (1S,5R)-N-[4-amino-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 XCKRORLVPWWIBI-CRWXLEPOSA-N. The full InChI is InChI=1S/C25H30F4N6O3/c1-38-21-10-17(18(26)12-31-21)19-11-20(34-33-19)23(37)35-15-2-3-16(35)9-13(8-15)22(36)32-14-4-6-24(30,7-5-14)25(27,28)29/h10-16H,2-9,30H2,1H3,(H,32,36)(H,33,34)/t13?,14?,15-,16+,24?.
What are the key properties of (1S,5R)-N-[4-amino-4-(trifluoromethyl)cyclohexyl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R)-N-[4-amino-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 538.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-amino-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 163294669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).