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

C27H30F2N4O3 — CID 118473235

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C(F)F)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C27H30F2N4O3/c1-18(31-26(34)21-14-30-33(15-21)27(28)29)20-4-8-24(9-5-20)36-25-12-13-32(16-25)22-6-10-23(11-7-22)35-17-19-2-3-19/h4-11,14-15,18-19,25,27H,2-3,12-13,16-17H2,1H3,(H,31,34)/t18-,25+/m0/s1
InChIKeyOFDGJUYIABFSTI-AVRWGWEMSA-N
MW496.56 g/mol
LogP5.22
Rot. Bonds10

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

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 118473235) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID118473235
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C(F)F)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C27H30F2N4O3/c1-18(31-26(34)21-14-30-33(15-21)27(28)29)20-4-8-24(9-5-20)36-25-12-13-32(16-25)22-6-10-23(11-7-22)35-17-19-2-3-19/h4-11,14-15,18-19,25,27H,2-3,12-13,16-17H2,1H3,(H,31,34)/t18-,25+/m0/s1
InChIKeyOFDGJUYIABFSTI-AVRWGWEMSA-N
XLogP5.22
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.22
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

N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11719524
1-(4-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884919
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide (CID 118473235) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(C(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-(difluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OFDGJUYIABFSTI-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-18(31-26(34)21-14-30-33(15-21)27(28)29)20-4-8-24(9-5-20)36-25-12-13-32(16-25)22-6-10-23(11-7-22)35-17-19-2-3-19/h4-11,14-15,18-19,25,27H,2-3,12-13,16-17H2,1H3,(H,31,34)/t18-,25+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 5.22, 10 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-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118473235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).