N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide

C28H32F2N4O3 — CID 118473238

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(CC(F)F)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C28H32F2N4O3/c1-19(32-28(35)22-14-31-34(15-22)17-27(29)30)21-4-8-25(9-5-21)37-26-12-13-33(16-26)23-6-10-24(11-7-23)36-18-20-2-3-20/h4-11,14-15,19-20,26-27H,2-3,12-13,16-18H2,1H3,(H,32,35)/t19-,26+/m0/s1
InChIKeyLQUPGRARUGBJAF-AFMDSPMNSA-N
MW510.59 g/mol
LogP5.09
Rot. Bonds11

About N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide (PubChem CID 118473238) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide
PubChem CID118473238
Molecular FormulaC28H32F2N4O3
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(CC(F)F)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C28H32F2N4O3/c1-19(32-28(35)22-14-31-34(15-22)17-27(29)30)21-4-8-25(9-5-21)37-26-12-13-33(16-26)23-6-10-24(11-7-23)36-18-20-2-3-20/h4-11,14-15,19-20,26-27H,2-3,12-13,16-18H2,1H3,(H,32,35)/t19-,26+/m0/s1
InChIKeyLQUPGRARUGBJAF-AFMDSPMNSA-N
XLogP5.09
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086787
1-[4-(difluoromethoxy)phenyl]-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086930
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 71087429
1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442208
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442212
1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442268
N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 118730173
1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086772
1-[3-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086935
N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 71620938
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442154
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442267

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide (CID 118473238) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(CC(F)F)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide?
The InChIKey is LQUPGRARUGBJAF-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-19(32-28(35)22-14-31-34(15-22)17-27(29)30)21-4-8-25(9-5-21)37-26-12-13-33(16-26)23-6-10-24(11-7-23)36-18-20-2-3-20/h4-11,14-15,19-20,26-27H,2-3,12-13,16-18H2,1H3,(H,32,35)/t19-,26+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118473238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).