2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide

C30H31FN6O2S — CID 155285076

IUPAC2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC[C@H](CC(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C30H31FN6O2S/c1-17-21-8-11-40-27(21)7-10-36(17)30(39)25-14-26(19-2-3-19)37-29(33-25)15-24(34-37)22-5-4-20(13-23(22)31)35-9-6-18(16-35)12-28(32)38/h4-5,8,11,13-15,17-19H,2-3,6-7,9-10,12,16H2,1H3,(H2,32,38)/t17-,18-/m1/s1
InChIKeyUNCAWIZNXXVRLM-QZTJIDSGSA-N
MW558.68 g/mol
LogP4.94
Rot. Bonds6

About 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide

2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide (PubChem CID 155285076) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide
PubChem CID155285076
Molecular FormulaC30H31FN6O2S
Molecular Weight558.68 g/mol
Exact Mass558.22
IUPAC Name2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC[C@H](CC(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C30H31FN6O2S/c1-17-21-8-11-40-27(21)7-10-36(17)30(39)25-14-26(19-2-3-19)37-29(33-25)15-24(34-37)22-5-4-20(13-23(22)31)35-9-6-18(16-35)12-28(32)38/h4-5,8,11,13-15,17-19H,2-3,6-7,9-10,12,16H2,1H3,(H2,32,38)/t17-,18-/m1/s1
InChIKeyUNCAWIZNXXVRLM-QZTJIDSGSA-N
XLogP4.94
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide (CID 155285076) is 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide is C[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC[C@H](CC(N)=O)C4)cc3F)cc2n1.
What is the InChIKey of 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is UNCAWIZNXXVRLM-QZTJIDSGSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-17-21-8-11-40-27(21)7-10-36(17)30(39)25-14-26(19-2-3-19)37-29(33-25)15-24(34-37)22-5-4-20(13-23(22)31)35-9-6-18(16-35)12-28(32)38/h4-5,8,11,13-15,17-19H,2-3,6-7,9-10,12,16H2,1H3,(H2,32,38)/t17-,18-/m1/s1.
What are the key properties of 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide?
2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 558.68 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 155285076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).