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]pyrrolidine-3-carboxamide

C29H29FN6O2S — CID 142600194

IUPAC1-[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]pyrrolidine-3-carboxamide
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCC(C(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C29H29FN6O2S/c1-16-20-8-11-39-26(20)7-10-35(16)29(38)24-13-25(17-2-3-17)36-27(32-24)14-23(33-36)21-5-4-19(12-22(21)30)34-9-6-18(15-34)28(31)37/h4-5,8,11-14,16-18H,2-3,6-7,9-10,15H2,1H3,(H2,31,37)/t16-,18?/m1/s1
InChIKeyJENUKWMLGDWVRL-PYUWXLGESA-N
MW544.66 g/mol
LogP4.55
Rot. Bonds5

About 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]pyrrolidine-3-carboxamide

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]pyrrolidine-3-carboxamide (PubChem CID 142600194) has the molecular formula C29H29FN6O2S and a molecular weight of 544.66 g/mol. Its IUPAC name is 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]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[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]pyrrolidine-3-carboxamide
PubChem CID142600194
Molecular FormulaC29H29FN6O2S
Molecular Weight544.66 g/mol
Exact Mass544.21
IUPAC Name1-[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]pyrrolidine-3-carboxamide
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCC(C(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C29H29FN6O2S/c1-16-20-8-11-39-26(20)7-10-35(16)29(38)24-13-25(17-2-3-17)36-27(32-24)14-23(33-36)21-5-4-19(12-22(21)30)34-9-6-18(15-34)28(31)37/h4-5,8,11-14,16-18H,2-3,6-7,9-10,15H2,1H3,(H2,31,37)/t16-,18?/m1/s1
InChIKeyJENUKWMLGDWVRL-PYUWXLGESA-N
XLogP4.55
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000261
US10100058, Example 275
CID 134539929
5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999629
N-[2-oxo-2-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]ethyl]cyclopropanecarboxamide
CID 44390172
1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 117991137
US10100058, Example 1
CID 134539527
US10100058, Example 36
CID 134539804

Frequently Asked Questions

What is the IUPAC name of 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]pyrrolidine-3-carboxamide?
The IUPAC name of 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]pyrrolidine-3-carboxamide (CID 142600194) is 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]pyrrolidine-3-carboxamide.
What is the SMILES notation for 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]pyrrolidine-3-carboxamide?
The canonical SMILES for 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]pyrrolidine-3-carboxamide is C[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCC(C(N)=O)C4)cc3F)cc2n1.
What is the InChIKey of 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]pyrrolidine-3-carboxamide?
The InChIKey is JENUKWMLGDWVRL-PYUWXLGESA-N. The full InChI is InChI=1S/C29H29FN6O2S/c1-16-20-8-11-39-26(20)7-10-35(16)29(38)24-13-25(17-2-3-17)36-27(32-24)14-23(33-36)21-5-4-19(12-22(21)30)34-9-6-18(15-34)28(31)37/h4-5,8,11-14,16-18H,2-3,6-7,9-10,15H2,1H3,(H2,31,37)/t16-,18?/m1/s1.
What are the key properties of 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]pyrrolidine-3-carboxamide?
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]pyrrolidine-3-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyrrolidine-3-carboxamide is sourced from PubChem (CID 142600194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).