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

C26H21N5O4S — CID 89189879

IUPAC(1S)-1-[[5-[(5-ethynylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESC#Cc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3nccc3n2)s1
InChIInChI=1S/C26H21N5O4S/c1-3-15-4-5-16(36-15)13-27-24(32)21-12-22(31-23(29-21)10-11-28-31)25(33)30-20-9-8-17-14(2)18(26(34)35)6-7-19(17)20/h1,4-7,10-12,20H,8-9,13H2,2H3,(H,27,32)(H,30,33)(H,34,35)/t20-/m0/s1
InChIKeyMQGNQFPWTJGCDC-FQEVSTJZSA-N
MW499.55 g/mol
LogP3.13
Rot. Bonds6

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

(1S)-1-[[5-[(5-ethynylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 89189879) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is (1S)-1-[[5-[(5-ethynylthiophen-2-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-[(5-ethynylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID89189879
Molecular FormulaC26H21N5O4S
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC Name(1S)-1-[[5-[(5-ethynylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESC#Cc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3nccc3n2)s1
InChIInChI=1S/C26H21N5O4S/c1-3-15-4-5-16(36-15)13-27-24(32)21-12-22(31-23(29-21)10-11-28-31)25(33)30-20-9-8-17-14(2)18(26(34)35)6-7-19(17)20/h1,4-7,10-12,20H,8-9,13H2,2H3,(H,27,32)(H,30,33)(H,34,35)/t20-/m0/s1
InChIKeyMQGNQFPWTJGCDC-FQEVSTJZSA-N
XLogP3.13
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S)-1-[[5-[(5-ethynylthiophen-2-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-[(5-ethynylthiophen-2-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-[(5-ethynylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 89189879) is (1S)-1-[[5-[(5-ethynylthiophen-2-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-[(5-ethynylthiophen-2-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-[(5-ethynylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is C#Cc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3nccc3n2)s1.
What is the InChIKey of (1S)-1-[[5-[(5-ethynylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is MQGNQFPWTJGCDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21N5O4S/c1-3-15-4-5-16(36-15)13-27-24(32)21-12-22(31-23(29-21)10-11-28-31)25(33)30-20-9-8-17-14(2)18(26(34)35)6-7-19(17)20/h1,4-7,10-12,20H,8-9,13H2,2H3,(H,27,32)(H,30,33)(H,34,35)/t20-/m0/s1.
What are the key properties of (1S)-1-[[5-[(5-ethynylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(5-ethynylthiophen-2-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 499.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(5-ethynylthiophen-2-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 89189879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).