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

C26H28ClFN6O2 — CID 56961706

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ncc(Cl)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C26H28ClFN6O2/c1-16-11-20(14-29-24(16)18-3-5-21(6-4-18)33-7-9-36-10-8-33)32-26(35)22-15-31-34(17(22)2)25-23(28)12-19(27)13-30-25/h3,11-15,21H,4-10H2,1-2H3,(H,32,35)
InChIKeyWEIDUIBACCLYDP-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.59
Rot. Bonds5

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

1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide (PubChem CID 56961706) has the molecular formula C26H28ClFN6O2 and a molecular weight of 511.00 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
PubChem CID56961706
Molecular FormulaC26H28ClFN6O2
Molecular Weight511.00 g/mol
Exact Mass510.19
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ncc(Cl)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C26H28ClFN6O2/c1-16-11-20(14-29-24(16)18-3-5-21(6-4-18)33-7-9-36-10-8-33)32-26(35)22-15-31-34(17(22)2)25-23(28)12-19(27)13-30-25/h3,11-15,21H,4-10H2,1-2H3,(H,32,35)
InChIKeyWEIDUIBACCLYDP-UHFFFAOYSA-N
XLogP4.59
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide (CID 56961706) is 1-(5-chloro-3-fluoro-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-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(5-chloro-3-fluoro-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(Cl)cc3F)c2C)cnc1C1=CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is WEIDUIBACCLYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c1-16-11-20(14-29-24(16)18-3-5-21(6-4-18)33-7-9-36-10-8-33)32-26(35)22-15-31-34(17(22)2)25-23(28)12-19(27)13-30-25/h3,11-15,21H,4-10H2,1-2H3,(H,32,35).
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide?
1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 56961706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).