(3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide

C28H30F4N6O3 — CID 58428700

IUPAC(3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N[C@@H]4CCN(C(=O)Nc5ccccc5F)C4)nc3)o2)C1
InChIInChI=1S/C28H30F4N6O3/c1-17-5-4-11-38(15-17)27-36-25(28(30,31)32)24(41-27)22(39)13-18-8-9-23(33-14-18)34-19-10-12-37(16-19)26(40)35-21-7-3-2-6-20(21)29/h2-3,6-9,14,17,19H,4-5,10-13,15-16H2,1H3,(H,33,34)(H,35,40)/t17?,19-/m1/s1
InChIKeyXLNGJODSFIUVIA-WHCXFUJUSA-N
MW574.58 g/mol
LogP5.61
Rot. Bonds7

About (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide

(3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide (PubChem CID 58428700) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide
PubChem CID58428700
Molecular FormulaC28H30F4N6O3
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC Name(3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N[C@@H]4CCN(C(=O)Nc5ccccc5F)C4)nc3)o2)C1
InChIInChI=1S/C28H30F4N6O3/c1-17-5-4-11-38(15-17)27-36-25(28(30,31)32)24(41-27)22(39)13-18-8-9-23(33-14-18)34-19-10-12-37(16-19)26(40)35-21-7-3-2-6-20(21)29/h2-3,6-9,14,17,19H,4-5,10-13,15-16H2,1H3,(H,33,34)(H,35,40)/t17?,19-/m1/s1
InChIKeyXLNGJODSFIUVIA-WHCXFUJUSA-N
XLogP5.61
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 44528432
2-(4-fluorophenyl)-4-propyl-N-[(2R)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16069007
N-[6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68236004
N-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 44528443
Ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
CID 72545308
Ethyl 4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 72545309
2-(4-fluorophenyl)-4-propyl-N-[(2R)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16069006
N-[6-(4-phenylpiperidin-1-yl)pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67389970
N-[6-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68235802
2-(4-Fluorophenyl)-4-propyl-oxazole-5-carboxylic acid [1-methyl-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-amide
CID 46231661
(2-Methyl-4-phenyl-1,3-oxazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 76327957
2-Phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide HCl salt
CID 67409969

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide (CID 58428700) is (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N[C@@H]4CCN(C(=O)Nc5ccccc5F)C4)nc3)o2)C1.
What is the InChIKey of (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide?
The InChIKey is XLNGJODSFIUVIA-WHCXFUJUSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-17-5-4-11-38(15-17)27-36-25(28(30,31)32)24(41-27)22(39)13-18-8-9-23(33-14-18)34-19-10-12-37(16-19)26(40)35-21-7-3-2-6-20(21)29/h2-3,6-9,14,17,19H,4-5,10-13,15-16H2,1H3,(H,33,34)(H,35,40)/t17?,19-/m1/s1.
What are the key properties of (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide?
(3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-fluorophenyl)-3-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58428700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).