4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide

C30H36F2N4O3 — CID 68607640

IUPAC4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-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)CNCc2ccccc2)ccn1
InChIInChI=1S/C30H36F2N4O3/c1-3-12-36(13-4-2)30(39)27-17-23(10-11-34-27)29(38)35-26(16-22-14-24(31)18-25(32)15-22)28(37)20-33-19-21-8-6-5-7-9-21/h5-11,14-15,17-18,26,28,33,37H,3-4,12-13,16,19-20H2,1-2H3,(H,35,38)/t26-,28+/m0/s1
InChIKeyQJOQGWCRGPEQPB-XTEPFMGCSA-N
MW538.64 g/mol
LogP4.11
Rot. Bonds14

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

4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide (PubChem CID 68607640) has the molecular formula C30H36F2N4O3 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
PubChem CID68607640
Molecular FormulaC30H36F2N4O3
Molecular Weight538.64 g/mol
Exact Mass538.28
IUPAC Name4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-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)CNCc2ccccc2)ccn1
InChIInChI=1S/C30H36F2N4O3/c1-3-12-36(13-4-2)30(39)27-17-23(10-11-34-27)29(38)35-26(16-22-14-24(31)18-25(32)15-22)28(37)20-33-19-21-8-6-5-7-9-21/h5-11,14-15,17-18,26,28,33,37H,3-4,12-13,16,19-20H2,1-2H3,(H,35,38)/t26-,28+/m0/s1
InChIKeyQJOQGWCRGPEQPB-XTEPFMGCSA-N
XLogP4.11
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609002
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802768
1-N-[1-(3,5-difluorophenyl)-4-[(4-ethyl-2-pyridinyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70879224
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
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
1-N-[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68608351
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-hydroxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68833276
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?
The IUPAC name of 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide (CID 68607640) is 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?
The canonical SMILES for 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-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)CNCc2ccccc2)ccn1.
What is the InChIKey of 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?
The InChIKey is QJOQGWCRGPEQPB-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H36F2N4O3/c1-3-12-36(13-4-2)30(39)27-17-23(10-11-34-27)29(38)35-26(16-22-14-24(31)18-25(32)15-22)28(37)20-33-19-21-8-6-5-7-9-21/h5-11,14-15,17-18,26,28,33,37H,3-4,12-13,16,19-20H2,1-2H3,(H,35,38)/t26-,28+/m0/s1.
What are the key properties of 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?
4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide has a molecular weight of 538.64 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-N,2-N-dipropylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 68607640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).