(3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid

C12H12Cl2FN5O2 — CID 155250713

IUPAC(3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](F)[C@@H](Nc2nc(Cl)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C12H12Cl2FN5O2/c13-5-3-16-9-8(5)10(19-11(14)18-9)17-7-4-20(12(21)22)2-1-6(7)15/h3,6-7H,1-2,4H2,(H,21,22)(H2,16,17,18,19)/t6-,7+/m1/s1
InChIKeyVHCJBYFPJHHZMD-RQJHMYQMSA-N
MW348.17 g/mol
LogP2.77
Rot. Bonds2

About (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid

(3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 155250713) has the molecular formula C12H12Cl2FN5O2 and a molecular weight of 348.17 g/mol. Its IUPAC name is (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid
PubChem CID155250713
Molecular FormulaC12H12Cl2FN5O2
Molecular Weight348.17 g/mol
Exact Mass347.04
IUPAC Name(3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](F)[C@@H](Nc2nc(Cl)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C12H12Cl2FN5O2/c13-5-3-16-9-8(5)10(19-11(14)18-9)17-7-4-20(12(21)22)2-1-6(7)15/h3,6-7H,1-2,4H2,(H,21,22)(H2,16,17,18,19)/t6-,7+/m1/s1
InChIKeyVHCJBYFPJHHZMD-RQJHMYQMSA-N
XLogP2.77
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 175145150
(3R)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 175145149
(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 175135845
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
CID 118115660
2-amino-1-[4-[[5-chloro-2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 155665982
3-[(2-chloro-5-methylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 89401167
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155165991
[5-[[5-chloro-4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 165083998
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719
3-fluoro-4-(methylamino)piperidine-1-carboxylic acid
CID 91177014
(3S,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidine-1-carboxylic acid
CID 155144279
1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one
CID 142615177

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid (CID 155250713) is (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid is O=C(O)N1CC[C@@H](F)[C@@H](Nc2nc(Cl)nc3[nH]cc(Cl)c23)C1.
What is the InChIKey of (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is VHCJBYFPJHHZMD-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H12Cl2FN5O2/c13-5-3-16-9-8(5)10(19-11(14)18-9)17-7-4-20(12(21)22)2-1-6(7)15/h3,6-7H,1-2,4H2,(H,21,22)(H2,16,17,18,19)/t6-,7+/m1/s1.
What are the key properties of (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid?
(3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 348.17 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 155250713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).