(1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C35H29ClF2N6O6 — CID 25054313

IUPAC(1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C35H29ClF2N6O6/c1-18-21-9-11-30(23(21)8-7-22(18)35(49)50)43(17-31(45)46)16-20-13-29(34(48)39-14-19-6-10-26(37)27(38)12-19)41-32-24(15-40-44(20)32)33(47)42-28-5-3-2-4-25(28)36/h2-8,10,12-13,15,30H,9,11,14,16-17H2,1H3,(H,39,48)(H,42,47)(H,45,46)(H,49,50)/t30-/m0/s1
InChIKeyPJTBGXDUUOJRNN-PMERELPUSA-N
MW703.10 g/mol
LogP5.42
Rot. Bonds11

About (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25054313) has the molecular formula C35H29ClF2N6O6 and a molecular weight of 703.10 g/mol. Its IUPAC name is (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25054313
Molecular FormulaC35H29ClF2N6O6
Molecular Weight703.10 g/mol
Exact Mass702.18
IUPAC Name(1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C35H29ClF2N6O6/c1-18-21-9-11-30(23(21)8-7-22(18)35(49)50)43(17-31(45)46)16-20-13-29(34(48)39-14-19-6-10-26(37)27(38)12-19)41-32-24(15-40-44(20)32)33(47)42-28-5-3-2-4-25(28)36/h2-8,10,12-13,15,30H,9,11,14,16-17H2,1H3,(H,39,48)(H,42,47)(H,45,46)(H,49,50)/t30-/m0/s1
InChIKeyPJTBGXDUUOJRNN-PMERELPUSA-N
XLogP5.42
TPSA166.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.10
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25054313) is (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is PJTBGXDUUOJRNN-PMERELPUSA-N. The full InChI is InChI=1S/C35H29ClF2N6O6/c1-18-21-9-11-30(23(21)8-7-22(18)35(49)50)43(17-31(45)46)16-20-13-29(34(48)39-14-19-6-10-26(37)27(38)12-19)41-32-24(15-40-44(20)32)33(47)42-28-5-3-2-4-25(28)36/h2-8,10,12-13,15,30H,9,11,14,16-17H2,1H3,(H,39,48)(H,42,47)(H,45,46)(H,49,50)/t30-/m0/s1.
What are the key properties of (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 703.10 g/mol, XLogP of 5.42, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[carboxymethyl-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25054313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).