1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H22ClF4N5O2 — CID 118355989

IUPAC1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(Nc1cc(C(O)(CCC2CC2)c2ccccn2)ccc1F)c1cc(C(F)(F)F)nn1-c1ccc(Cl)cn1
InChIInChI=1S/C27H22ClF4N5O2/c28-18-7-9-24(34-15-18)37-21(14-23(36-37)27(30,31)32)25(38)35-20-13-17(6-8-19(20)29)26(39,11-10-16-4-5-16)22-3-1-2-12-33-22/h1-3,6-9,12-16,39H,4-5,10-11H2,(H,35,38)
InChIKeyHMQODPUNPWDVSN-UHFFFAOYSA-N
MW559.95 g/mol
LogP6.15
Rot. Bonds8

About 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355989) has the molecular formula C27H22ClF4N5O2 and a molecular weight of 559.95 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355989
Molecular FormulaC27H22ClF4N5O2
Molecular Weight559.95 g/mol
Exact Mass559.14
IUPAC Name1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(Nc1cc(C(O)(CCC2CC2)c2ccccn2)ccc1F)c1cc(C(F)(F)F)nn1-c1ccc(Cl)cn1
InChIInChI=1S/C27H22ClF4N5O2/c28-18-7-9-24(34-15-18)37-21(14-23(36-37)27(30,31)32)25(38)35-20-13-17(6-8-19(20)29)26(39,11-10-16-4-5-16)22-3-1-2-12-33-22/h1-3,6-9,12-16,39H,4-5,10-11H2,(H,35,38)
InChIKeyHMQODPUNPWDVSN-UHFFFAOYSA-N
XLogP6.15
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.95
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355989) is 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(Nc1cc(C(O)(CCC2CC2)c2ccccn2)ccc1F)c1cc(C(F)(F)F)nn1-c1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HMQODPUNPWDVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF4N5O2/c28-18-7-9-24(34-15-18)37-21(14-23(36-37)27(30,31)32)25(38)35-20-13-17(6-8-19(20)29)26(39,11-10-16-4-5-16)22-3-1-2-12-33-22/h1-3,6-9,12-16,39H,4-5,10-11H2,(H,35,38).
What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 559.95 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).