1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide

C27H33FN6O2 — CID 29151213

IUPAC1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C27H33FN6O2/c1-20-22(18-31-34(20)26-29-13-10-24(32-26)21-8-4-5-9-23(21)28)25(35)30-19-27(11-6-2-3-7-12-27)33-14-16-36-17-15-33/h4-5,8-10,13,18H,2-3,6-7,11-12,14-17,19H2,1H3,(H,30,35)
InChIKeyMQMGFADSNFPAMB-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.93
Rot. Bonds6

About 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide

1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide (PubChem CID 29151213) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide
PubChem CID29151213
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C27H33FN6O2/c1-20-22(18-31-34(20)26-29-13-10-24(32-26)21-8-4-5-9-23(21)28)25(35)30-19-27(11-6-2-3-7-12-27)33-14-16-36-17-15-33/h4-5,8-10,13,18H,2-3,6-7,11-12,14-17,19H2,1H3,(H,30,35)
InChIKeyMQMGFADSNFPAMB-UHFFFAOYSA-N
XLogP3.93
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide (CID 29151213) is 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)cnn1-c1nccc(-c2ccccc2F)n1.
What is the InChIKey of 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide?
The InChIKey is MQMGFADSNFPAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-20-22(18-31-34(20)26-29-13-10-24(32-26)21-8-4-5-9-23(21)28)25(35)30-19-27(11-6-2-3-7-12-27)33-14-16-36-17-15-33/h4-5,8-10,13,18H,2-3,6-7,11-12,14-17,19H2,1H3,(H,30,35).
What are the key properties of 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide?
1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 29151213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).