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

C25H29ClF3N5O4 — CID 163294749

IUPAC(1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(O)(C(F)(F)F)CC3)C4)[nH]n2)c(Cl)cn1
InChIInChI=1S/C25H29ClF3N5O4/c1-38-21-10-17(18(26)12-30-21)19-11-20(33-32-19)23(36)34-15-2-3-16(34)9-13(8-15)22(35)31-14-4-6-24(37,7-5-14)25(27,28)29/h10-16,37H,2-9H2,1H3,(H,31,35)(H,32,33)/t13?,14?,15-,16+,24?
InChIKeyGGHQAPYJGHWZJE-CRWXLEPOSA-N
MW555.99 g/mol
LogP3.87
Rot. Bonds5

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

(1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 163294749) has the molecular formula C25H29ClF3N5O4 and a molecular weight of 555.99 g/mol. Its IUPAC name is (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID163294749
Molecular FormulaC25H29ClF3N5O4
Molecular Weight555.99 g/mol
Exact Mass555.19
IUPAC Name(1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(O)(C(F)(F)F)CC3)C4)[nH]n2)c(Cl)cn1
InChIInChI=1S/C25H29ClF3N5O4/c1-38-21-10-17(18(26)12-30-21)19-11-20(33-32-19)23(36)34-15-2-3-16(34)9-13(8-15)22(35)31-14-4-6-24(37,7-5-14)25(27,28)29/h10-16,37H,2-9H2,1H3,(H,31,35)(H,32,33)/t13?,14?,15-,16+,24?
InChIKeyGGHQAPYJGHWZJE-CRWXLEPOSA-N
XLogP3.87
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 163294749) is (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is COc1cc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(O)(C(F)(F)F)CC3)C4)[nH]n2)c(Cl)cn1.
What is the InChIKey of (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is GGHQAPYJGHWZJE-CRWXLEPOSA-N. The full InChI is InChI=1S/C25H29ClF3N5O4/c1-38-21-10-17(18(26)12-30-21)19-11-20(33-32-19)23(36)34-15-2-3-16(34)9-13(8-15)22(35)31-14-4-6-24(37,7-5-14)25(27,28)29/h10-16,37H,2-9H2,1H3,(H,31,35)(H,32,33)/t13?,14?,15-,16+,24?.
What are the key properties of (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 555.99 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 163294749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).