N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C27H29F3N4O3 — CID 118473234

IUPACN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn[nH]c1C(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C27H29F3N4O3/c1-17(32-26(35)24-14-31-33-25(24)27(28,29)30)19-4-8-22(9-5-19)37-23-12-13-34(15-23)20-6-10-21(11-7-20)36-16-18-2-3-18/h4-11,14,17-18,23H,2-3,12-13,15-16H2,1H3,(H,31,33)(H,32,35)/t17-,23+/m0/s1
InChIKeyMOGXEWRIIRNPLV-GAJHUEQPSA-N
MW514.55 g/mol
LogP5.37
Rot. Bonds9

About N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 118473234) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID118473234
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn[nH]c1C(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C27H29F3N4O3/c1-17(32-26(35)24-14-31-33-25(24)27(28,29)30)19-4-8-22(9-5-19)37-23-12-13-34(15-23)20-6-10-21(11-7-20)36-16-18-2-3-18/h4-11,14,17-18,23H,2-3,12-13,15-16H2,1H3,(H,31,33)(H,32,35)/t17-,23+/m0/s1
InChIKeyMOGXEWRIIRNPLV-GAJHUEQPSA-N
XLogP5.37
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 71679671
1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442268
4-[[4-(difluoromethoxy)benzoyl]amino]-N-(4-methoxycyclohexyl)-1H-pyrazole-5-carboxamide
CID 118714271
N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 118730173
N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 71620938
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442267
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 73603545
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 73603546
N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 91668729
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 91668793
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 91668799
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 91668801

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 118473234) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is C[C@H](NC(=O)c1cn[nH]c1C(F)(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]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is MOGXEWRIIRNPLV-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-17(32-26(35)24-14-31-33-25(24)27(28,29)30)19-4-8-22(9-5-19)37-23-12-13-34(15-23)20-6-10-21(11-7-20)36-16-18-2-3-18/h4-11,14,17-18,23H,2-3,12-13,15-16H2,1H3,(H,31,33)(H,32,35)/t17-,23+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 118473234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).