(3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid

C16H13FN4O3 — CID 171389863

IUPAC(3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1
InChIKeyXQKDBXAKZGIFNS-GFCCVEGCSA-N
MW328.30 g/mol
LogP2.04
Rot. Bonds5

About (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid

(3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid (PubChem CID 171389863) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
PubChem CID171389863
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name(3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1
InChIKeyXQKDBXAKZGIFNS-GFCCVEGCSA-N
XLogP2.04
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
CID 176730473
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
(3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid
CID 176730460
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
ethane;N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 143330703
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 783067
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
N-(2-phenylpentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166365473
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
N-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166244264

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid (CID 171389863) is (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid?
The InChIKey is XQKDBXAKZGIFNS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H13FN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid?
(3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid has a molecular weight of 328.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid is sourced from PubChem (CID 171389863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).