3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid

C22H22ClFN4O5 — CID 155559568

IUPAC3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid
SMILESO=C(O)CC(CCO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C22H22ClFN4O5/c23-16-2-1-14(9-17(16)24)19(12-30)28-7-4-13(10-20(28)31)18-3-6-25-22(27-18)26-15(5-8-29)11-21(32)33/h1-4,6-7,9-10,15,19,29-30H,5,8,11-12H2,(H,32,33)(H,25,26,27)/t15?,19-/m1/s1
InChIKeyNTYJVQLFNRAREG-XCWJXAQQSA-N
MW476.89 g/mol
LogP2.32
Rot. Bonds10

About 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid

3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid (PubChem CID 155559568) has the molecular formula C22H22ClFN4O5 and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid
PubChem CID155559568
Molecular FormulaC22H22ClFN4O5
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid
SMILESO=C(O)CC(CCO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C22H22ClFN4O5/c23-16-2-1-14(9-17(16)24)19(12-30)28-7-4-13(10-20(28)31)18-3-6-25-22(27-18)26-15(5-8-29)11-21(32)33/h1-4,6-7,9-10,15,19,29-30H,5,8,11-12H2,(H,32,33)(H,25,26,27)/t15?,19-/m1/s1
InChIKeyNTYJVQLFNRAREG-XCWJXAQQSA-N
XLogP2.32
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Ravoxertinib
CID 71727581
1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One
CID 71727133
1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727256
(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((2-methylpyridin-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
CID 71727368
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727944
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160623
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160675
1-[1-(3,5-Dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160782
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160979
1-[1-(3,4-Difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160981
1-[1-(3-Chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 84973100

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid?
The IUPAC name of 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid (CID 155559568) is 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid.
What is the SMILES notation for 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid?
The canonical SMILES for 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid is O=C(O)CC(CCO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.
What is the InChIKey of 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid?
The InChIKey is NTYJVQLFNRAREG-XCWJXAQQSA-N. The full InChI is InChI=1S/C22H22ClFN4O5/c23-16-2-1-14(9-17(16)24)19(12-30)28-7-4-13(10-20(28)31)18-3-6-25-22(27-18)26-15(5-8-29)11-21(32)33/h1-4,6-7,9-10,15,19,29-30H,5,8,11-12H2,(H,32,33)(H,25,26,27)/t15?,19-/m1/s1.
What are the key properties of 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid?
3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid has a molecular weight of 476.89 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]-5-hydroxypentanoic acid is sourced from PubChem (CID 155559568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).