N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C26H31F2N3O3 — CID 71814503

IUPACN-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C#N)cc21
InChIInChI=1S/C26H31F2N3O3/c1-16(32)31-23(11-18-8-19(27)12-20(28)9-18)24(33)14-30-22-6-7-34-25-5-4-17(10-21(22)25)13-26(2,3)15-29/h4-5,8-10,12,22-24,30,33H,6-7,11,13-14H2,1-3H3,(H,31,32)/t22-,23-,24+/m0/s1
InChIKeyDNLMGEWSHYRTDB-KMDXXIMOSA-N
MW471.55 g/mol
LogP3.58
Rot. Bonds9

About N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 71814503) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID71814503
Molecular FormulaC26H31F2N3O3
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C#N)cc21
InChIInChI=1S/C26H31F2N3O3/c1-16(32)31-23(11-18-8-19(27)12-20(28)9-18)24(33)14-30-22-6-7-34-25-5-4-17(10-21(22)25)13-26(2,3)15-29/h4-5,8-10,12,22-24,30,33H,6-7,11,13-14H2,1-3H3,(H,31,32)/t22-,23-,24+/m0/s1
InChIKeyDNLMGEWSHYRTDB-KMDXXIMOSA-N
XLogP3.58
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 71814503) is N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C#N)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is DNLMGEWSHYRTDB-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H31F2N3O3/c1-16(32)31-23(11-18-8-19(27)12-20(28)9-18)24(33)14-30-22-6-7-34-25-5-4-17(10-21(22)25)13-26(2,3)15-29/h4-5,8-10,12,22-24,30,33H,6-7,11,13-14H2,1-3H3,(H,31,32)/t22-,23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 471.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-(2-cyano-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 71814503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).