N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C27H28F4N6O3 — CID 46212520

IUPACN-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N[C@H]4CCN(C(=O)c5ccccc5F)C4)nc3)o2)C1
InChIInChI=1S/C27H28F4N6O3/c1-16-5-4-11-37(14-16)26-35-23(27(29,30)31)22(40-26)24(38)34-17-8-9-21(32-13-17)33-18-10-12-36(15-18)25(39)19-6-2-3-7-20(19)28/h2-3,6-9,13,16,18H,4-5,10-12,14-15H2,1H3,(H,32,33)(H,34,38)/t16?,18-/m0/s1
InChIKeyITGOUJDGOMPFNA-DAFXYXGESA-N
MW560.55 g/mol
LogP5.04
Rot. Bonds6

About N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212520) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212520
Molecular FormulaC27H28F4N6O3
Molecular Weight560.55 g/mol
Exact Mass560.22
IUPAC NameN-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N[C@H]4CCN(C(=O)c5ccccc5F)C4)nc3)o2)C1
InChIInChI=1S/C27H28F4N6O3/c1-16-5-4-11-37(14-16)26-35-23(27(29,30)31)22(40-26)24(38)34-17-8-9-21(32-13-17)33-18-10-12-36(15-18)25(39)19-6-2-3-7-20(19)28/h2-3,6-9,13,16,18H,4-5,10-12,14-15H2,1H3,(H,32,33)(H,34,38)/t16?,18-/m0/s1
InChIKeyITGOUJDGOMPFNA-DAFXYXGESA-N
XLogP5.04
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212520) is N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N[C@H]4CCN(C(=O)c5ccccc5F)C4)nc3)o2)C1.
What is the InChIKey of N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is ITGOUJDGOMPFNA-DAFXYXGESA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-16-5-4-11-37(14-16)26-35-23(27(29,30)31)22(40-26)24(38)34-17-8-9-21(32-13-17)33-18-10-12-36(15-18)25(39)19-6-2-3-7-20(19)28/h2-3,6-9,13,16,18H,4-5,10-12,14-15H2,1H3,(H,32,33)(H,34,38)/t16?,18-/m0/s1.
What are the key properties of N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 560.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).