(3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

C16H17ClN4O3S — CID 124704765

IUPAC(3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1cccs1
InChIInChI=1S/C16H17ClN4O3S/c17-10-9-18-16(21-5-1-2-6-21)20-14(10)15(24)19-11(8-13(22)23)12-4-3-7-25-12/h3-4,7,9,11H,1-2,5-6,8H2,(H,19,24)(H,22,23)/t11-/m1/s1
InChIKeySQDMSXZWHCWHDY-LLVKDONJSA-N
MW380.86 g/mol
LogP2.74
Rot. Bonds6

About (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

(3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 124704765) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID124704765
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC Name(3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1cccs1
InChIInChI=1S/C16H17ClN4O3S/c17-10-9-18-16(21-5-1-2-6-21)20-14(10)15(24)19-11(8-13(22)23)12-4-3-7-25-12/h3-4,7,9,11H,1-2,5-6,8H2,(H,19,24)(H,22,23)/t11-/m1/s1
InChIKeySQDMSXZWHCWHDY-LLVKDONJSA-N
XLogP2.74
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 86968037
3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66482357
5-chloro-2-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrimidine-4-carboxamide
CID 55977487
5-chloro-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 47044623
5-chloro-N-[(1R)-1-pyridin-3-ylethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 94172656
2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
CID 84679906
(3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 97233630
5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 111446102
5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 97011888
5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55833945
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106993309
5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 166201990

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (CID 124704765) is (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1cccs1.
What is the InChIKey of (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is SQDMSXZWHCWHDY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c17-10-9-18-16(21-5-1-2-6-21)20-14(10)15(24)19-11(8-13(22)23)12-4-3-7-25-12/h3-4,7,9,11H,1-2,5-6,8H2,(H,19,24)(H,22,23)/t11-/m1/s1.
What are the key properties of (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
(3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 380.86 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 124704765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).