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

C28H32F2N4O3 — CID 118473232

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn(C)nc1C(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C28H32F2N4O3/c1-18(31-28(35)25-16-33(2)32-26(25)27(29)30)20-5-9-23(10-6-20)37-24-13-14-34(15-24)21-7-11-22(12-8-21)36-17-19-3-4-19/h5-12,16,18-19,24,27H,3-4,13-15,17H2,1-2H3,(H,31,35)/t18-,24+/m0/s1
InChIKeySMHUHIXQAOFXOJ-MHECFPHRSA-N
MW510.59 g/mol
LogP5.30
Rot. Bonds10

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

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 118473232) 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]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID118473232
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]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn(C)nc1C(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C28H32F2N4O3/c1-18(31-28(35)25-16-33(2)32-26(25)27(29)30)20-5-9-23(10-6-20)37-24-13-14-34(15-24)21-7-11-22(12-8-21)36-17-19-3-4-19/h5-12,16,18-19,24,27H,3-4,13-15,17H2,1-2H3,(H,31,35)/t18-,24+/m0/s1
InChIKeySMHUHIXQAOFXOJ-MHECFPHRSA-N
XLogP5.30
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.30
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

[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11503810
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11719524
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
N-{4-[2-(3,3-Difluoropyrrolidin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)-benzamide
CID 46833072
2,4-Difluoro-N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833073
3,4-Difluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833076
1-Cyclohexyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884916
1-Benzyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884917
1-(4-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884919
1-(3-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884949
1-[4-(difluoromethoxy)phenyl]-N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086787

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 118473232) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is C[C@H](NC(=O)c1cn(C)nc1C(F)F)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]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is SMHUHIXQAOFXOJ-MHECFPHRSA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-18(31-28(35)25-16-33(2)32-26(25)27(29)30)20-5-9-23(10-6-20)37-24-13-14-34(15-24)21-7-11-22(12-8-21)36-17-19-3-4-19/h5-12,16,18-19,24,27H,3-4,13-15,17H2,1-2H3,(H,31,35)/t18-,24+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 5.30, 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]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118473232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).