2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C34H33F4N5O2S — CID 58428780

IUPAC2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N[C@H]2CCN(C(=O)Cc3ccccc3F)C2)nc1)c1sc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C34H33F4N5O2S/c35-27-9-5-4-8-25(27)19-30(45)43-17-14-26(21-43)40-29-11-10-22(20-39-29)18-28(44)31-32(34(36,37)38)41-33(46-31)42-15-12-24(13-16-42)23-6-2-1-3-7-23/h1-11,20,24,26H,12-19,21H2,(H,39,40)/t26-/m0/s1
InChIKeyUNEPRUYXHGIEMM-SANMLTNESA-N
MW651.73 g/mol
LogP6.76
Rot. Bonds9

About 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 58428780) has the molecular formula C34H33F4N5O2S and a molecular weight of 651.73 g/mol. Its IUPAC name is 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID58428780
Molecular FormulaC34H33F4N5O2S
Molecular Weight651.73 g/mol
Exact Mass651.23
IUPAC Name2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N[C@H]2CCN(C(=O)Cc3ccccc3F)C2)nc1)c1sc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C34H33F4N5O2S/c35-27-9-5-4-8-25(27)19-30(45)43-17-14-26(21-43)40-29-11-10-22(20-39-29)18-28(44)31-32(34(36,37)38)41-33(46-31)42-15-12-24(13-16-42)23-6-2-1-3-7-23/h1-11,20,24,26H,12-19,21H2,(H,39,40)/t26-/m0/s1
InChIKeyUNEPRUYXHGIEMM-SANMLTNESA-N
XLogP6.76
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 58428780) is 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is O=C(Cc1ccc(N[C@H]2CCN(C(=O)Cc3ccccc3F)C2)nc1)c1sc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is UNEPRUYXHGIEMM-SANMLTNESA-N. The full InChI is InChI=1S/C34H33F4N5O2S/c35-27-9-5-4-8-25(27)19-30(45)43-17-14-26(21-43)40-29-11-10-22(20-39-29)18-28(44)31-32(34(36,37)38)41-33(46-31)42-15-12-24(13-16-42)23-6-2-1-3-7-23/h1-11,20,24,26H,12-19,21H2,(H,39,40)/t26-/m0/s1.
What are the key properties of 2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2-[6-[[(3S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 651.73 g/mol, XLogP of 6.76, 9 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-(2-fluorophenyl)acetyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 58428780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).