5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide

C24H26N6O3 — CID 42417281

IUPAC5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide
SMILESCOc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H]3CCCCNC3=O)c2C2CC2)n1
InChIInChI=1S/C24H26N6O3/c1-33-20-8-3-2-6-16(20)18-11-13-26-24(29-18)30-21(15-9-10-15)17(14-27-30)22(31)28-19-7-4-5-12-25-23(19)32/h2-3,6,8,11,13-15,19H,4-5,7,9-10,12H2,1H3,(H,25,32)(H,28,31)/t19-/m0/s1
InChIKeyLHBONCQSYUPXPN-IBGZPJMESA-N
MW446.51 g/mol
LogP2.61
Rot. Bonds6

About 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide

5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide (PubChem CID 42417281) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide
PubChem CID42417281
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide
SMILESCOc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H]3CCCCNC3=O)c2C2CC2)n1
InChIInChI=1S/C24H26N6O3/c1-33-20-8-3-2-6-16(20)18-11-13-26-24(29-18)30-21(15-9-10-15)17(14-27-30)22(31)28-19-7-4-5-12-25-23(19)32/h2-3,6,8,11,13-15,19H,4-5,7,9-10,12H2,1H3,(H,25,32)(H,28,31)/t19-/m0/s1
InChIKeyLHBONCQSYUPXPN-IBGZPJMESA-N
XLogP2.61
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide (CID 42417281) is 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide is COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H]3CCCCNC3=O)c2C2CC2)n1.
What is the InChIKey of 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide?
The InChIKey is LHBONCQSYUPXPN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N6O3/c1-33-20-8-3-2-6-16(20)18-11-13-26-24(29-18)30-21(15-9-10-15)17(14-27-30)22(31)28-19-7-4-5-12-25-23(19)32/h2-3,6,8,11,13-15,19H,4-5,7,9-10,12H2,1H3,(H,25,32)(H,28,31)/t19-/m0/s1.
What are the key properties of 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide?
5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 42417281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).