(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C50H47ClF2N10O8 — CID 158974437

IUPAC(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCNNc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)n1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(Cl)n1
InChIInChI=1S/C25H22ClFN4O4.C25H25FN6O4/c1-13-9-14(3-7-18(13)27)12-28-22(32)20-11-21(31-25(26)30-20)23(33)29-19-8-5-15-10-16(24(34)35-2)4-6-17(15)19;1-13-9-14(3-7-18(13)26)12-28-22(33)20-11-21(31-25(30-20)32-27-2)23(34)29-19-8-5-15-10-16(24(35)36)4-6-17(15)19/h3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,28,32)(H,29,33);3-4,6-7,9-11,19,27H,5,8,12H2,1-2H3,(H,28,33)(H,29,34)(H,35,36)(H,30,31,32)/t2*19-/m00/s1
InChIKeyJOFDXMLXZJTMEN-KXSSUAHJSA-N
MW989.44 g/mol
LogP6.23
Rot. Bonds14

About (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 158974437) has the molecular formula C50H47ClF2N10O8 and a molecular weight of 989.44 g/mol. Its IUPAC name is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID158974437
Molecular FormulaC50H47ClF2N10O8
Molecular Weight989.44 g/mol
Exact Mass988.32
IUPAC Name(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCNNc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)n1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(Cl)n1
InChIInChI=1S/C25H22ClFN4O4.C25H25FN6O4/c1-13-9-14(3-7-18(13)27)12-28-22(32)20-11-21(31-25(26)30-20)23(33)29-19-8-5-15-10-16(24(34)35-2)4-6-17(15)19;1-13-9-14(3-7-18(13)26)12-28-22(33)20-11-21(31-25(30-20)32-27-2)23(34)29-19-8-5-15-10-16(24(35)36)4-6-17(15)19/h3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,28,32)(H,29,33);3-4,6-7,9-11,19,27H,5,8,12H2,1-2H3,(H,28,33)(H,29,34)(H,35,36)(H,30,31,32)/t2*19-/m00/s1
InChIKeyJOFDXMLXZJTMEN-KXSSUAHJSA-N
XLogP6.23
TPSA255.62 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.44
LogP ≤ 56.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

(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-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11698612
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003926
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25004604
1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25006377
1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25006378
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25017098

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 158974437) is (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is CNNc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)n1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(Cl)n1.
What is the InChIKey of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is JOFDXMLXZJTMEN-KXSSUAHJSA-N. The full InChI is InChI=1S/C25H22ClFN4O4.C25H25FN6O4/c1-13-9-14(3-7-18(13)27)12-28-22(32)20-11-21(31-25(26)30-20)23(33)29-19-8-5-15-10-16(24(34)35-2)4-6-17(15)19;1-13-9-14(3-7-18(13)26)12-28-22(33)20-11-21(31-25(30-20)32-27-2)23(34)29-19-8-5-15-10-16(24(35)36)4-6-17(15)19/h3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H,28,32)(H,29,33);3-4,6-7,9-11,19,27H,5,8,12H2,1-2H3,(H,28,33)(H,29,34)(H,35,36)(H,30,31,32)/t2*19-/m00/s1.
What are the key properties of (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 989.44 g/mol, XLogP of 6.23, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(2-methylhydrazinyl)pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 158974437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).