6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide

C27H32F3N5O4 — CID 11364827

IUPAC6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C27H32F3N5O4/c1-31-24(37)18-5-6-22(32-14-18)26(39)10-7-20(8-11-26)34-21-9-12-35(16-21)23(36)15-33-25(38)17-3-2-4-19(13-17)27(28,29)30/h2-6,13-14,20-21,34,39H,7-12,15-16H2,1H3,(H,31,37)(H,33,38)/t20?,21-,26?/m0/s1
InChIKeyBYEMLJMRYISJPX-WRDKKKNXSA-N
MW547.58 g/mol
LogP2.21
Rot. Bonds7

About 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide

6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide (PubChem CID 11364827) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide
PubChem CID11364827
Molecular FormulaC27H32F3N5O4
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C27H32F3N5O4/c1-31-24(37)18-5-6-22(32-14-18)26(39)10-7-20(8-11-26)34-21-9-12-35(16-21)23(36)15-33-25(38)17-3-2-4-19(13-17)27(28,29)30/h2-6,13-14,20-21,34,39H,7-12,15-16H2,1H3,(H,31,37)(H,33,38)/t20?,21-,26?/m0/s1
InChIKeyBYEMLJMRYISJPX-WRDKKKNXSA-N
XLogP2.21
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide (CID 11364827) is 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide is CNC(=O)c1ccc(C2(O)CCC(N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.
What is the InChIKey of 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide?
The InChIKey is BYEMLJMRYISJPX-WRDKKKNXSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-31-24(37)18-5-6-22(32-14-18)26(39)10-7-20(8-11-26)34-21-9-12-35(16-21)23(36)15-33-25(38)17-3-2-4-19(13-17)27(28,29)30/h2-6,13-14,20-21,34,39H,7-12,15-16H2,1H3,(H,31,37)(H,33,38)/t20?,21-,26?/m0/s1.
What are the key properties of 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide?
6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 11364827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).