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

C28H29F4N5O3 — CID 58428575

IUPAC2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N[C@H]4CCN(C(=O)c5ccccc5F)C4)nc3)o2)C1
InChIInChI=1S/C28H29F4N5O3/c1-17-5-4-11-37(15-17)27-35-25(28(30,31)32)24(40-27)22(38)13-18-8-9-23(33-14-18)34-19-10-12-36(16-19)26(39)20-6-2-3-7-21(20)29/h2-3,6-9,14,17,19H,4-5,10-13,15-16H2,1H3,(H,33,34)/t17?,19-/m0/s1
InChIKeyDZGPJRPQMPUGIY-NNBQYGFHSA-N
MW559.56 g/mol
LogP5.22
Rot. Bonds7

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

2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428575) has the molecular formula C28H29F4N5O3 and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428575
Molecular FormulaC28H29F4N5O3
Molecular Weight559.56 g/mol
Exact Mass559.22
IUPAC Name2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N[C@H]4CCN(C(=O)c5ccccc5F)C4)nc3)o2)C1
InChIInChI=1S/C28H29F4N5O3/c1-17-5-4-11-37(15-17)27-35-25(28(30,31)32)24(40-27)22(38)13-18-8-9-23(33-14-18)34-19-10-12-36(16-19)26(39)20-6-2-3-7-21(20)29/h2-3,6-9,14,17,19H,4-5,10-13,15-16H2,1H3,(H,33,34)/t17?,19-/m0/s1
InChIKeyDZGPJRPQMPUGIY-NNBQYGFHSA-N
XLogP5.22
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428575) is 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N[C@H]4CCN(C(=O)c5ccccc5F)C4)nc3)o2)C1.
What is the InChIKey of 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is DZGPJRPQMPUGIY-NNBQYGFHSA-N. The full InChI is InChI=1S/C28H29F4N5O3/c1-17-5-4-11-37(15-17)27-35-25(28(30,31)32)24(40-27)22(38)13-18-8-9-23(33-14-18)34-19-10-12-36(16-19)26(39)20-6-2-3-7-21(20)29/h2-3,6-9,14,17,19H,4-5,10-13,15-16H2,1H3,(H,33,34)/t17?,19-/m0/s1.
What are the key properties of 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 559.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).