N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide

C27H33FN6O2 — CID 138551366

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)c2cnn(C)c2)CCN1C
InChIInChI=1S/C27H33FN6O2/c1-19-17-34(9-8-31(19)2)26-15-24(28)23(14-25(26)30-27(35)21-16-29-32(3)18-21)20-4-6-22(7-5-20)33-10-12-36-13-11-33/h4-7,14-16,18-19H,8-13,17H2,1-3H3,(H,30,35)/t19-/m0/s1
InChIKeyYIPFNRRSQBRXIB-IBGZPJMESA-N
MW492.60 g/mol
LogP3.46
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 138551366) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID138551366
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)c2cnn(C)c2)CCN1C
InChIInChI=1S/C27H33FN6O2/c1-19-17-34(9-8-31(19)2)26-15-24(28)23(14-25(26)30-27(35)21-16-29-32(3)18-21)20-4-6-22(7-5-20)33-10-12-36-13-11-33/h4-7,14-16,18-19H,8-13,17H2,1-3H3,(H,30,35)/t19-/m0/s1
InChIKeyYIPFNRRSQBRXIB-IBGZPJMESA-N
XLogP3.46
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide (CID 138551366) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide is C[C@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)c2cnn(C)c2)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is YIPFNRRSQBRXIB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-19-17-34(9-8-31(19)2)26-15-24(28)23(14-25(26)30-27(35)21-16-29-32(3)18-21)20-4-6-22(7-5-20)33-10-12-36-13-11-33/h4-7,14-16,18-19H,8-13,17H2,1-3H3,(H,30,35)/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 138551366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).