4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid

C32H25ClF2N6O5 — CID 25018634

IUPAC4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)ccc1C(=O)O
InChIInChI=1S/C32H25ClF2N6O5/c1-16-11-19(8-9-20(16)32(45)46)17(2)38-31(44)27-13-26(30(43)36-14-18-7-10-23(34)24(35)12-18)39-28-21(15-37-41(27)28)29(42)40-25-6-4-3-5-22(25)33/h3-13,15,17H,14H2,1-2H3,(H,36,43)(H,38,44)(H,40,42)(H,45,46)/t17-/m0/s1
InChIKeyIETHCROFIPPRAJ-KRWDZBQOSA-N
MW647.04 g/mol
LogP5.34
Rot. Bonds9

About 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid

4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 25018634) has the molecular formula C32H25ClF2N6O5 and a molecular weight of 647.04 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID25018634
Molecular FormulaC32H25ClF2N6O5
Molecular Weight647.04 g/mol
Exact Mass646.15
IUPAC Name4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)ccc1C(=O)O
InChIInChI=1S/C32H25ClF2N6O5/c1-16-11-19(8-9-20(16)32(45)46)17(2)38-31(44)27-13-26(30(43)36-14-18-7-10-23(34)24(35)12-18)39-28-21(15-37-41(27)28)29(42)40-25-6-4-3-5-22(25)33/h3-13,15,17H,14H2,1-2H3,(H,36,43)(H,38,44)(H,40,42)(H,45,46)/t17-/m0/s1
InChIKeyIETHCROFIPPRAJ-KRWDZBQOSA-N
XLogP5.34
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid with MolForge

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Related Compounds

MMP Inhibitor, 6
CID 12000721
(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
US9738655, Example 47
CID 86295517
US9738655, Example 46
CID 117602105
US11440913, Example 363
CID 155091336
(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000716
(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
(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-[[2-chloro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001073
(1S)-1-[[2-chloro-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001074
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid (CID 25018634) is 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)ccc1C(=O)O.
What is the InChIKey of 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is IETHCROFIPPRAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H25ClF2N6O5/c1-16-11-19(8-9-20(16)32(45)46)17(2)38-31(44)27-13-26(30(43)36-14-18-7-10-23(34)24(35)12-18)39-28-21(15-37-41(27)28)29(42)40-25-6-4-3-5-22(25)33/h3-13,15,17H,14H2,1-2H3,(H,36,43)(H,38,44)(H,40,42)(H,45,46)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 647.04 g/mol, XLogP of 5.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 25018634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).