(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C34H30FN5O6 — CID 58686270

IUPAC(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@H]3CCc4cc(C(=O)O)ccc43)n2)ccc1F
InChIInChI=1S/C34H30FN5O6/c1-17-12-18(2-9-25(17)35)16-36-30(41)28-15-29(31(42)37-26-10-5-19-13-21(32(43)44)3-7-23(19)26)40-34(39-28)38-27-11-6-20-14-22(33(45)46)4-8-24(20)27/h2-4,7-9,12-15,26-27H,5-6,10-11,16H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,38,39,40)/t26-,27-/m0/s1
InChIKeyBSQCERXTEUKNSU-SVBPBHIXSA-N
MW623.64 g/mol
LogP4.77
Rot. Bonds9

About (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58686270) has the molecular formula C34H30FN5O6 and a molecular weight of 623.64 g/mol. Its IUPAC name is (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58686270
Molecular FormulaC34H30FN5O6
Molecular Weight623.64 g/mol
Exact Mass623.22
IUPAC Name(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@H]3CCc4cc(C(=O)O)ccc43)n2)ccc1F
InChIInChI=1S/C34H30FN5O6/c1-17-12-18(2-9-25(17)35)16-36-30(41)28-15-29(31(42)37-26-10-5-19-13-21(32(43)44)3-7-23(19)26)40-34(39-28)38-27-11-6-20-14-22(33(45)46)4-8-24(20)27/h2-4,7-9,12-15,26-27H,5-6,10-11,16H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,38,39,40)/t26-,27-/m0/s1
InChIKeyBSQCERXTEUKNSU-SVBPBHIXSA-N
XLogP4.77
TPSA170.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.64
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
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
(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
(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-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000808
(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000810

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58686270) is (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@H]3CCc4cc(C(=O)O)ccc43)n2)ccc1F.
What is the InChIKey of (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is BSQCERXTEUKNSU-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H30FN5O6/c1-17-12-18(2-9-25(17)35)16-36-30(41)28-15-29(31(42)37-26-10-5-19-13-21(32(43)44)3-7-23(19)26)40-34(39-28)38-27-11-6-20-14-22(33(45)46)4-8-24(20)27/h2-4,7-9,12-15,26-27H,5-6,10-11,16H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,38,39,40)/t26-,27-/m0/s1.
What are the key properties of (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 623.64 g/mol, XLogP of 4.77, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58686270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).