N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide

C26H31FN6O2 — CID 137377510

IUPACN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)c2cn[nH]c2)C1
InChIInChI=1S/C26H31FN6O2/c1-31(2)21-7-8-33(17-21)25-14-23(27)22(13-24(25)30-26(34)19-15-28-29-16-19)18-3-5-20(6-4-18)32-9-11-35-12-10-32/h3-6,13-16,21H,7-12,17H2,1-2H3,(H,28,29)(H,30,34)/t21-/m1/s1
InChIKeyJXVIFSMGTNIOGH-OAQYLSRUSA-N
MW478.57 g/mol
LogP3.44
Rot. Bonds6

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 137377510) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID137377510
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)c2cn[nH]c2)C1
InChIInChI=1S/C26H31FN6O2/c1-31(2)21-7-8-33(17-21)25-14-23(27)22(13-24(25)30-26(34)19-15-28-29-16-19)18-3-5-20(6-4-18)32-9-11-35-12-10-32/h3-6,13-16,21H,7-12,17H2,1-2H3,(H,28,29)(H,30,34)/t21-/m1/s1
InChIKeyJXVIFSMGTNIOGH-OAQYLSRUSA-N
XLogP3.44
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide (CID 137377510) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide is CN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)c2cn[nH]c2)C1.
What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is JXVIFSMGTNIOGH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-31(2)21-7-8-33(17-21)25-14-23(27)22(13-24(25)30-26(34)19-15-28-29-16-19)18-3-5-20(6-4-18)32-9-11-35-12-10-32/h3-6,13-16,21H,7-12,17H2,1-2H3,(H,28,29)(H,30,34)/t21-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide?
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(4-morpholin-4-ylphenyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 137377510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).