N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide

C24H32FN5O2 — CID 90204623

IUPACN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1c(NC(=O)c2ccn(C)n2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C24H32FN5O2/c1-16-14-29(12-13-30(16)24(32)18-6-4-5-7-18)15-19-17(2)21(9-8-20(19)25)26-23(31)22-10-11-28(3)27-22/h8-11,16,18H,4-7,12-15H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyHCSHSNLNYBMKDC-INIZCTEOSA-N
MW441.55 g/mol
LogP3.34
Rot. Bonds5

About N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 90204623) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide
PubChem CID90204623
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1c(NC(=O)c2ccn(C)n2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C24H32FN5O2/c1-16-14-29(12-13-30(16)24(32)18-6-4-5-7-18)15-19-17(2)21(9-8-20(19)25)26-23(31)22-10-11-28(3)27-22/h8-11,16,18H,4-7,12-15H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyHCSHSNLNYBMKDC-INIZCTEOSA-N
XLogP3.34
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide (CID 90204623) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide is Cc1c(NC(=O)c2ccn(C)n2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is HCSHSNLNYBMKDC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-16-14-29(12-13-30(16)24(32)18-6-4-5-7-18)15-19-17(2)21(9-8-20(19)25)26-23(31)22-10-11-28(3)27-22/h8-11,16,18H,4-7,12-15H2,1-3H3,(H,26,31)/t16-/m0/s1.
What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide?
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 90204623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).