3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

C29H29FN4O3 — CID 11641843

IUPAC3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
SMILESCc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)c(F)c3)nc12
InChIInChI=1S/C29H29FN4O3/c1-18(2)37-27-9-8-22(13-23(27)16-31)29(36)32-24(10-12-35)14-20-6-7-21(15-25(20)30)26-17-34-11-4-5-19(3)28(34)33-26/h4-9,11,13,15,17-18,24,35H,10,12,14H2,1-3H3,(H,32,36)/t24-/m1/s1
InChIKeyUIHKAVCGXNYUDP-XMMPIXPASA-N
MW500.57 g/mol
LogP4.83
Rot. Bonds9

About 3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 11641843) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID11641843
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
SMILESCc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)c(F)c3)nc12
InChIInChI=1S/C29H29FN4O3/c1-18(2)37-27-9-8-22(13-23(27)16-31)29(36)32-24(10-12-35)14-20-6-7-21(15-25(20)30)26-17-34-11-4-5-19(3)28(34)33-26/h4-9,11,13,15,17-18,24,35H,10,12,14H2,1-3H3,(H,32,36)/t24-/m1/s1
InChIKeyUIHKAVCGXNYUDP-XMMPIXPASA-N
XLogP4.83
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.83
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)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (CID 11641843) is 3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is Cc1cccn2cc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(C#N)c4)c(F)c3)nc12.
What is the InChIKey of 3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is UIHKAVCGXNYUDP-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-18(2)37-27-9-8-22(13-23(27)16-31)29(36)32-24(10-12-35)14-20-6-7-21(15-25(20)30)26-17-34-11-4-5-19(3)28(34)33-26/h4-9,11,13,15,17-18,24,35H,10,12,14H2,1-3H3,(H,32,36)/t24-/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
3-cyano-N-[(2S)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 500.57 g/mol, XLogP of 4.83, 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)-1-[2-fluoro-4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 11641843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).