4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide

C30H38F3N5O3 — CID 15947258

IUPAC4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide
SMILESO=C(NC1(CO)CCCC1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C30H38F3N5O3/c31-30(32,33)25-6-2-1-5-23(25)21-9-14-37(18-21)27(40)24-17-34-38(26(24)20-7-8-20)22-10-15-36(16-11-22)28(41)35-29(19-39)12-3-4-13-29/h1-2,5-6,17,20-22,39H,3-4,7-16,18-19H2,(H,35,41)/t21-/m1/s1
InChIKeyYIBPNZBDUYJAEP-OAQYLSRUSA-N
MW573.66 g/mol
LogP5.06
Rot. Bonds6

About 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide

4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide (PubChem CID 15947258) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide
PubChem CID15947258
Molecular FormulaC30H38F3N5O3
Molecular Weight573.66 g/mol
Exact Mass573.29
IUPAC Name4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide
SMILESO=C(NC1(CO)CCCC1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1
InChIInChI=1S/C30H38F3N5O3/c31-30(32,33)25-6-2-1-5-23(25)21-9-14-37(18-21)27(40)24-17-34-38(26(24)20-7-8-20)22-10-15-36(16-11-22)28(41)35-29(19-39)12-3-4-13-29/h1-2,5-6,17,20-22,39H,3-4,7-16,18-19H2,(H,35,41)/t21-/m1/s1
InChIKeyYIBPNZBDUYJAEP-OAQYLSRUSA-N
XLogP5.06
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide?
The IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide (CID 15947258) is 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide is O=C(NC1(CO)CCCC1)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.
What is the InChIKey of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide?
The InChIKey is YIBPNZBDUYJAEP-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H38F3N5O3/c31-30(32,33)25-6-2-1-5-23(25)21-9-14-37(18-21)27(40)24-17-34-38(26(24)20-7-8-20)22-10-15-36(16-11-22)28(41)35-29(19-39)12-3-4-13-29/h1-2,5-6,17,20-22,39H,3-4,7-16,18-19H2,(H,35,41)/t21-/m1/s1.
What are the key properties of 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide?
4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-1-carboxamide is sourced from PubChem (CID 15947258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).