(3S)-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 155284998

IUPAC(3S)-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
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC[C@H](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-AEFFLSMTSA-N
MW544.66 g/mol
LogP4.55
Rot. Bonds5

About (3S)-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

(3S)-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 155284998) has the molecular formula C29H29FN6O2S and a molecular weight of 544.66 g/mol. Its IUPAC name is (3S)-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 Name(3S)-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 CID155284998
Molecular FormulaC29H29FN6O2S
Molecular Weight544.66 g/mol
Exact Mass544.21
IUPAC Name(3S)-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
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC[C@H](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-AEFFLSMTSA-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 (3S)-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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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-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 155284998) is (3S)-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 (3S)-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 (3S)-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(N4CC[C@H](C(N)=O)C4)cc3F)cc2n1.
What is the InChIKey of (3S)-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-AEFFLSMTSA-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 (3S)-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?
(3S)-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 (3S)-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 155284998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).