(3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C39H40ClFN6O6 — CID 158000848

IUPAC(3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)n2ncc(C(=O)Nc3ccccc3Cl)c2n1.Cc1ccc(CN)cc1F
InChIInChI=1S/C31H30ClN5O6.C8H10FN/c1-16-17-12-13-22(19(17)11-10-18(16)29(40)43-31(2,3)4)35-28(39)25-14-24(30(41)42-5)34-26-20(15-33-37(25)26)27(38)36-23-9-7-6-8-21(23)32;1-6-2-3-7(5-10)4-8(6)9/h6-11,14-15,22H,12-13H2,1-5H3,(H,35,39)(H,36,38);2-4H,5,10H2,1H3/t22-;/m0./s1
InChIKeyFDSFOZSPOPDPJM-FTBISJDPSA-N
MW743.24 g/mol
LogP6.70
Rot. Bonds7

About (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

(3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 158000848) has the molecular formula C39H40ClFN6O6 and a molecular weight of 743.24 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID158000848
Molecular FormulaC39H40ClFN6O6
Molecular Weight743.24 g/mol
Exact Mass742.27
IUPAC Name(3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)n2ncc(C(=O)Nc3ccccc3Cl)c2n1.Cc1ccc(CN)cc1F
InChIInChI=1S/C31H30ClN5O6.C8H10FN/c1-16-17-12-13-22(19(17)11-10-18(16)29(40)43-31(2,3)4)35-28(39)25-14-24(30(41)42-5)34-26-20(15-33-37(25)26)27(38)36-23-9-7-6-8-21(23)32;1-6-2-3-7(5-10)4-8(6)9/h6-11,14-15,22H,12-13H2,1-5H3,(H,35,39)(H,36,38);2-4H,5,10H2,1H3/t22-;/m0./s1
InChIKeyFDSFOZSPOPDPJM-FTBISJDPSA-N
XLogP6.70
TPSA167.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.24
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000811
(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001338
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 23624269
(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24872803
(1R,2S)-1-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24872927
(1R,2S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24873040
(1R,2R)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24873280
(1R,2R)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24873281
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25016846
(1S)-1-[[3-[(4-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25016847
(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25017097
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(3-methoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25017100

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 158000848) is (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C(=O)N[C@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)n2ncc(C(=O)Nc3ccccc3Cl)c2n1.Cc1ccc(CN)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is FDSFOZSPOPDPJM-FTBISJDPSA-N. The full InChI is InChI=1S/C31H30ClN5O6.C8H10FN/c1-16-17-12-13-22(19(17)11-10-18(16)29(40)43-31(2,3)4)35-28(39)25-14-24(30(41)42-5)34-26-20(15-33-37(25)26)27(38)36-23-9-7-6-8-21(23)32;1-6-2-3-7(5-10)4-8(6)9/h6-11,14-15,22H,12-13H2,1-5H3,(H,35,39)(H,36,38);2-4H,5,10H2,1H3/t22-;/m0./s1.
What are the key properties of (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
(3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 743.24 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)methanamine;methyl 3-[(2-chlorophenyl)carbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 158000848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).