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

C31H29N7O4S — CID 59463031

IUPAC(1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)nc2ccnn12
InChIInChI=1S/C31H29N7O4S/c1-17-19-6-7-22(21(19)5-4-20(17)31(41)42)34-29(39)26-16-25(33-28-8-11-32-38(26)28)30(40)37-12-9-18(10-13-37)23-15-24(36-35-23)27-3-2-14-43-27/h2-5,8,11,14-16,18,22H,6-7,9-10,12-13H2,1H3,(H,34,39)(H,35,36)(H,41,42)/t22-/m0/s1
InChIKeyXUAPMPWEKDXNNY-QFIPXVFZSA-N
MW595.69 g/mol
LogP4.62
Rot. Bonds6

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

(1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59463031) has the molecular formula C31H29N7O4S and a molecular weight of 595.69 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59463031
Molecular FormulaC31H29N7O4S
Molecular Weight595.69 g/mol
Exact Mass595.20
IUPAC Name(1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)nc2ccnn12
InChIInChI=1S/C31H29N7O4S/c1-17-19-6-7-22(21(19)5-4-20(17)31(41)42)34-29(39)26-16-25(33-28-8-11-32-38(26)28)30(40)37-12-9-18(10-13-37)23-15-24(36-35-23)27-3-2-14-43-27/h2-5,8,11,14-16,18,22H,6-7,9-10,12-13H2,1H3,(H,34,39)(H,35,36)(H,41,42)/t22-/m0/s1
InChIKeyXUAPMPWEKDXNNY-QFIPXVFZSA-N
XLogP4.62
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59463031) is (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)nc2ccnn12.
What is the InChIKey of (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is XUAPMPWEKDXNNY-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29N7O4S/c1-17-19-6-7-22(21(19)5-4-20(17)31(41)42)34-29(39)26-16-25(33-28-8-11-32-38(26)28)30(40)37-12-9-18(10-13-37)23-15-24(36-35-23)27-3-2-14-43-27/h2-5,8,11,14-16,18,22H,6-7,9-10,12-13H2,1H3,(H,34,39)(H,35,36)(H,41,42)/t22-/m0/s1.
What are the key properties of (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 595.69 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[[5-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59463031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).