3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

C29H27F3N4O3 — CID 11642320

IUPAC3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn4cccc(C(F)(F)F)c4n3)cc2)cc1C#N
InChIInChI=1S/C29H27F3N4O3/c1-18(2)39-26-10-9-21(15-22(26)16-33)28(38)34-23(11-13-37)14-19-5-7-20(8-6-19)25-17-36-12-3-4-24(27(36)35-25)29(30,31)32/h3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38)/t23-/m1/s1
InChIKeyCMFGNYKIOOLGGX-HSZRJFAPSA-N
MW536.55 g/mol
LogP5.40
Rot. Bonds9

About 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 11642320) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID11642320
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn4cccc(C(F)(F)F)c4n3)cc2)cc1C#N
InChIInChI=1S/C29H27F3N4O3/c1-18(2)39-26-10-9-21(15-22(26)16-33)28(38)34-23(11-13-37)14-19-5-7-20(8-6-19)25-17-36-12-3-4-24(27(36)35-25)29(30,31)32/h3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38)/t23-/m1/s1
InChIKeyCMFGNYKIOOLGGX-HSZRJFAPSA-N
XLogP5.40
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (CID 11642320) is 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3cn4cccc(C(F)(F)F)c4n3)cc2)cc1C#N.
What is the InChIKey of 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is CMFGNYKIOOLGGX-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-18(2)39-26-10-9-21(15-22(26)16-33)28(38)34-23(11-13-37)14-19-5-7-20(8-6-19)25-17-36-12-3-4-24(27(36)35-25)29(30,31)32/h3-10,12,15,17-18,23,37H,11,13-14H2,1-2H3,(H,34,38)/t23-/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?
3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 536.55 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-4-hydroxy-1-[4-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 11642320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).