1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide

C27H28F4N6O2 — CID 72700562

IUPAC1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ncc(C(F)(F)F)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H28F4N6O2/c1-16-11-20(14-32-24(16)18-3-5-21(6-4-18)36-7-9-39-10-8-36)35-26(38)22-15-34-37(17(22)2)25-23(28)12-19(13-33-25)27(29,30)31/h3,11-15,21H,4-10H2,1-2H3,(H,35,38)
InChIKeySUSPSOVPAKCYEG-UHFFFAOYSA-N
MW544.55 g/mol
LogP4.96
Rot. Bonds5

About 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide

1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide (PubChem CID 72700562) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
PubChem CID72700562
Molecular FormulaC27H28F4N6O2
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ncc(C(F)(F)F)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H28F4N6O2/c1-16-11-20(14-32-24(16)18-3-5-21(6-4-18)36-7-9-39-10-8-36)35-26(38)22-15-34-37(17(22)2)25-23(28)12-19(13-33-25)27(29,30)31/h3,11-15,21H,4-10H2,1-2H3,(H,35,38)
InChIKeySUSPSOVPAKCYEG-UHFFFAOYSA-N
XLogP4.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide (CID 72700562) is 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide is Cc1cc(NC(=O)c2cnn(-c3ncc(C(F)(F)F)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is SUSPSOVPAKCYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-16-11-20(14-32-24(16)18-3-5-21(6-4-18)36-7-9-39-10-8-36)35-26(38)22-15-34-37(17(22)2)25-23(28)12-19(13-33-25)27(29,30)31/h3,11-15,21H,4-10H2,1-2H3,(H,35,38).
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 72700562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).