4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide

C33H42F2N4O3 — CID 21085290

IUPAC4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(C)n1
InChIInChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(42)30-18-26(13-22(4)37-30)32(41)38-29(17-25-15-27(34)19-28(35)16-25)31(40)21-36-20-24-10-8-9-23(7-3)14-24/h8-10,13-16,18-19,29,31,36,40H,5-7,11-12,17,20-21H2,1-4H3,(H,38,41)/t29-,31+/m0/s1
InChIKeyMATVLQJGKSTSJG-IGYGKHONSA-N
MW580.72 g/mol
LogP4.98
Rot. Bonds15

About 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide

4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide (PubChem CID 21085290) has the molecular formula C33H42F2N4O3 and a molecular weight of 580.72 g/mol. Its IUPAC name is 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
PubChem CID21085290
Molecular FormulaC33H42F2N4O3
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(C)n1
InChIInChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(42)30-18-26(13-22(4)37-30)32(41)38-29(17-25-15-27(34)19-28(35)16-25)31(40)21-36-20-24-10-8-9-23(7-3)14-24/h8-10,13-16,18-19,29,31,36,40H,5-7,11-12,17,20-21H2,1-4H3,(H,38,41)/t29-,31+/m0/s1
InChIKeyMATVLQJGKSTSJG-IGYGKHONSA-N
XLogP4.98
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802492
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802670
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)propyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611736
4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
CID 68607640
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802904
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?
The IUPAC name of 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide (CID 21085290) is 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?
The canonical SMILES for 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(C)n1.
What is the InChIKey of 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?
The InChIKey is MATVLQJGKSTSJG-IGYGKHONSA-N. The full InChI is InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(42)30-18-26(13-22(4)37-30)32(41)38-29(17-25-15-27(34)19-28(35)16-25)31(40)21-36-20-24-10-8-9-23(7-3)14-24/h8-10,13-16,18-19,29,31,36,40H,5-7,11-12,17,20-21H2,1-4H3,(H,38,41)/t29-,31+/m0/s1.
What are the key properties of 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?
4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide has a molecular weight of 580.72 g/mol, XLogP of 4.98, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 21085290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).