(3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid

C28H28FN5O3S — CID 155526509

IUPAC(3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCCc1cc(C(=O)N2CCc3sccc3[C@H]2C)nc2cc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)nn12
InChIInChI=1S/C28H28FN5O3S/c1-3-18-13-24(27(35)33-10-7-25-20(16(33)2)8-11-38-25)30-26-14-23(31-34(18)26)21-5-4-19(12-22(21)29)32-9-6-17(15-32)28(36)37/h4-5,8,11-14,16-17H,3,6-7,9-10,15H2,1-2H3,(H,36,37)/t16-,17+/m1/s1
InChIKeyRTANXWWZPACRFT-SJORKVTESA-N
MW533.63 g/mol
LogP4.83
Rot. Bonds5

About (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 155526509) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid
PubChem CID155526509
Molecular FormulaC28H28FN5O3S
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name(3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCCc1cc(C(=O)N2CCc3sccc3[C@H]2C)nc2cc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)nn12
InChIInChI=1S/C28H28FN5O3S/c1-3-18-13-24(27(35)33-10-7-25-20(16(33)2)8-11-38-25)30-26-14-23(31-34(18)26)21-5-4-19(12-22(21)29)32-9-6-17(15-32)28(36)37/h4-5,8,11-14,16-17H,3,6-7,9-10,15H2,1-2H3,(H,36,37)/t16-,17+/m1/s1
InChIKeyRTANXWWZPACRFT-SJORKVTESA-N
XLogP4.83
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid (CID 155526509) is (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid is CCc1cc(C(=O)N2CCc3sccc3[C@H]2C)nc2cc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)nn12.
What is the InChIKey of (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RTANXWWZPACRFT-SJORKVTESA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-3-18-13-24(27(35)33-10-7-25-20(16(33)2)8-11-38-25)30-26-14-23(31-34(18)26)21-5-4-19(12-22(21)29)32-9-6-17(15-32)28(36)37/h4-5,8,11-14,16-17H,3,6-7,9-10,15H2,1-2H3,(H,36,37)/t16-,17+/m1/s1.
What are the key properties of (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 533.63 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155526509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).