(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C32H25F2N7O5 — CID 58916596

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3cccnc3)cnn12
InChIInChI=1S/C32H25F2N7O5/c1-16-19-7-9-25(21(19)6-5-20(16)32(45)46)40-31(44)27-12-26(30(43)36-13-17-4-8-23(33)24(34)11-17)39-28-22(15-37-41(27)28)29(42)38-18-3-2-10-35-14-18/h2-6,8,10-12,14-15,25H,7,9,13H2,1H3,(H,36,43)(H,38,42)(H,40,44)(H,45,46)/t25-/m0/s1
InChIKeyANSGJSCCPMGFGO-VWLOTQADSA-N
MW625.59 g/mol
LogP4.01
Rot. Bonds8

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916596) has the molecular formula C32H25F2N7O5 and a molecular weight of 625.59 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916596
Molecular FormulaC32H25F2N7O5
Molecular Weight625.59 g/mol
Exact Mass625.19
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3cccnc3)cnn12
InChIInChI=1S/C32H25F2N7O5/c1-16-19-7-9-25(21(19)6-5-20(16)32(45)46)40-31(44)27-12-26(30(43)36-13-17-4-8-23(33)24(34)11-17)39-28-22(15-37-41(27)28)29(42)38-18-3-2-10-35-14-18/h2-6,8,10-12,14-15,25H,7,9,13H2,1H3,(H,36,43)(H,38,42)(H,40,44)(H,45,46)/t25-/m0/s1
InChIKeyANSGJSCCPMGFGO-VWLOTQADSA-N
XLogP4.01
TPSA167.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.59
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916596) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3cccnc3)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ANSGJSCCPMGFGO-VWLOTQADSA-N. The full InChI is InChI=1S/C32H25F2N7O5/c1-16-19-7-9-25(21(19)6-5-20(16)32(45)46)40-31(44)27-12-26(30(43)36-13-17-4-8-23(33)24(34)11-17)39-28-22(15-37-41(27)28)29(42)38-18-3-2-10-35-14-18/h2-6,8,10-12,14-15,25H,7,9,13H2,1H3,(H,36,43)(H,38,42)(H,40,44)(H,45,46)/t25-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 625.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).