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

C27H21F2N5O6 — CID 12001166

IUPAC(1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]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)NCc2ccc3c(c2)OC(F)(F)O3)nc2ccnn12
InChIInChI=1S/C27H21F2N5O6/c1-13-15-5-6-18(17(15)4-3-16(13)26(37)38)33-25(36)20-11-19(32-23-8-9-31-34(20)23)24(35)30-12-14-2-7-21-22(10-14)40-27(28,29)39-21/h2-4,7-11,18H,5-6,12H2,1H3,(H,30,35)(H,33,36)(H,37,38)/t18-/m0/s1
InChIKeyBIHKOYPVMXAXSF-SFHVURJKSA-N
MW549.49 g/mol
LogP3.40
Rot. Bonds6

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

(1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001166) has the molecular formula C27H21F2N5O6 and a molecular weight of 549.49 g/mol. Its IUPAC name is (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12001166
Molecular FormulaC27H21F2N5O6
Molecular Weight549.49 g/mol
Exact Mass549.15
IUPAC Name(1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]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)NCc2ccc3c(c2)OC(F)(F)O3)nc2ccnn12
InChIInChI=1S/C27H21F2N5O6/c1-13-15-5-6-18(17(15)4-3-16(13)26(37)38)33-25(36)20-11-19(32-23-8-9-31-34(20)23)24(35)30-12-14-2-7-21-22(10-14)40-27(28,29)39-21/h2-4,7-11,18H,5-6,12H2,1H3,(H,30,35)(H,33,36)(H,37,38)/t18-/m0/s1
InChIKeyBIHKOYPVMXAXSF-SFHVURJKSA-N
XLogP3.40
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]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-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001166) is (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]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)NCc2ccc3c(c2)OC(F)(F)O3)nc2ccnn12.
What is the InChIKey of (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is BIHKOYPVMXAXSF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H21F2N5O6/c1-13-15-5-6-18(17(15)4-3-16(13)26(37)38)33-25(36)20-11-19(32-23-8-9-31-34(20)23)24(35)30-12-14-2-7-21-22(10-14)40-27(28,29)39-21/h2-4,7-11,18H,5-6,12H2,1H3,(H,30,35)(H,33,36)(H,37,38)/t18-/m0/s1.
What are the key properties of (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 549.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).