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

C28H25F2N5O5 — CID 24802607

IUPAC(1S)-1-[carboxymethyl-[[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)nc2ccnn12
InChIInChI=1S/C28H25F2N5O5/c1-15-18-5-7-24(20(18)4-3-19(15)28(39)40)34(14-26(36)37)13-17-11-23(33-25-8-9-32-35(17)25)27(38)31-12-16-2-6-21(29)22(30)10-16/h2-4,6,8-11,24H,5,7,12-14H2,1H3,(H,31,38)(H,36,37)(H,39,40)/t24-/m0/s1
InChIKeyTWRFPWNLUFBAAJ-DEOSSOPVSA-N
MW549.53 g/mol
LogP3.52
Rot. Bonds9

About (1S)-1-[carboxymethyl-[[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-[[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 24802607) has the molecular formula C28H25F2N5O5 and a molecular weight of 549.53 g/mol. Its IUPAC name is (1S)-1-[carboxymethyl-[[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-[[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 CID24802607
Molecular FormulaC28H25F2N5O5
Molecular Weight549.53 g/mol
Exact Mass549.18
IUPAC Name(1S)-1-[carboxymethyl-[[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)nc2ccnn12
InChIInChI=1S/C28H25F2N5O5/c1-15-18-5-7-24(20(18)4-3-19(15)28(39)40)34(14-26(36)37)13-17-11-23(33-25-8-9-32-35(17)25)27(38)31-12-16-2-6-21(29)22(30)10-16/h2-4,6,8-11,24H,5,7,12-14H2,1H3,(H,31,38)(H,36,37)(H,39,40)/t24-/m0/s1
InChIKeyTWRFPWNLUFBAAJ-DEOSSOPVSA-N
XLogP3.52
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[carboxymethyl-[[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-[[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-[[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 24802607) is (1S)-1-[carboxymethyl-[[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-[[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-[[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)nc2ccnn12.
What is the InChIKey of (1S)-1-[carboxymethyl-[[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 TWRFPWNLUFBAAJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F2N5O5/c1-15-18-5-7-24(20(18)4-3-19(15)28(39)40)34(14-26(36)37)13-17-11-23(33-25-8-9-32-35(17)25)27(38)31-12-16-2-6-21(29)22(30)10-16/h2-4,6,8-11,24H,5,7,12-14H2,1H3,(H,31,38)(H,36,37)(H,39,40)/t24-/m0/s1.
What are the key properties of (1S)-1-[carboxymethyl-[[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-[[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 549.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[carboxymethyl-[[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 24802607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).