3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride

C24H23ClFN5O3 — CID 157133518

IUPAC3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl.N#Cc1ccc2c(c1)C(N)CC2
InChIInChI=1S/C14H12FN3O3.C10H10N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;11-6-7-1-2-8-3-4-10(12)9(8)5-7;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);1-2,5,10H,3-4,12H2;1H
InChIKeyWQBLNZOJGZUSJU-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.48
Rot. Bonds4

About 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride

3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride (PubChem CID 157133518) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
PubChem CID157133518
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl.N#Cc1ccc2c(c1)C(N)CC2
InChIInChI=1S/C14H12FN3O3.C10H10N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;11-6-7-1-2-8-3-4-10(12)9(8)5-7;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);1-2,5,10H,3-4,12H2;1H
InChIKeyWQBLNZOJGZUSJU-UHFFFAOYSA-N
XLogP3.48
TPSA141.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
US8822534, Example 5-12
CID 59607908
4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686287
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11583484
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
6-(4-Fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carboxylic acid
CID 11694935

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride (CID 157133518) is 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride is Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl.N#Cc1ccc2c(c1)C(N)CC2.
What is the InChIKey of 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The InChIKey is WQBLNZOJGZUSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3.C10H10N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;11-6-7-1-2-8-3-4-10(12)9(8)5-7;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);1-2,5,10H,3-4,12H2;1H.
What are the key properties of 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride has a molecular weight of 483.93 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,3-dihydro-1H-indene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 157133518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).