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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Related Compounds

1-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-3-phenylpyrazole-4-carboxamide
CID 25664616
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568548
(E)-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568856
N-(4-isopropylphenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine
CID 24817215
N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 127047791
US11319299, Example 717
CID 137377608
US11319299, Example 121
CID 138551414
US11319299, Example 715
CID 138551517
US11319299, Example 164
CID 164607925
US11319299, Example 714
CID 164608237
US11319299, Example 716
CID 164608238
US11319299, Example 445
CID 164885349

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).