methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C31H26FN7O5 — CID 58686129

IUPACmethyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1
InChIInChI=1S/C31H26FN7O5/c1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23/h3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41)/t23-/m0/s1
InChIKeySUFDKMFRBXINHH-QHCPKHFHSA-N
MW595.59 g/mol
LogP3.64
Rot. Bonds8

About methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58686129) has the molecular formula C31H26FN7O5 and a molecular weight of 595.59 g/mol. Its IUPAC name is methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58686129
Molecular FormulaC31H26FN7O5
Molecular Weight595.59 g/mol
Exact Mass595.20
IUPAC Namemethyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1
InChIInChI=1S/C31H26FN7O5/c1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23/h3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41)/t23-/m0/s1
InChIKeySUFDKMFRBXINHH-QHCPKHFHSA-N
XLogP3.64
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(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
(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001337
(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
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25054573
(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25055081
(1S)-1-[[2-carbamoyl-7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25055323
methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686112
methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686119

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 58686129) is methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1.
What is the InChIKey of methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is SUFDKMFRBXINHH-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H26FN7O5/c1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23/h3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41)/t23-/m0/s1.
What are the key properties of methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 595.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58686129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).