N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide

C32H30FN5O5S — CID 11963220

IUPACN-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NC5CC5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
InChIInChI=1S/C32H30FN5O5S/c1-18-27(31(41)38(21-7-5-4-6-8-21)37(18)17-32(2,3)42)30(40)36-20-11-12-24(22(33)15-20)43-25-13-14-34-23-16-26(44-28(23)25)29(39)35-19-9-10-19/h4-8,11-16,19,42H,9-10,17H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyQDLJNLMLIGJBOO-UHFFFAOYSA-N
MW615.69 g/mol
LogP5.40
Rot. Bonds9

About N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide

N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 11963220) has the molecular formula C32H30FN5O5S and a molecular weight of 615.69 g/mol. Its IUPAC name is N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID11963220
Molecular FormulaC32H30FN5O5S
Molecular Weight615.69 g/mol
Exact Mass615.20
IUPAC NameN-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NC5CC5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
InChIInChI=1S/C32H30FN5O5S/c1-18-27(31(41)38(21-7-5-4-6-8-21)37(18)17-32(2,3)42)30(40)36-20-11-12-24(22(33)15-20)43-25-13-14-34-23-16-26(44-28(23)25)29(39)35-19-9-10-19/h4-8,11-16,19,42H,9-10,17H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyQDLJNLMLIGJBOO-UHFFFAOYSA-N
XLogP5.40
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 11963220) is N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NC5CC5)sc34)c(F)c2)c(=O)n(-c2ccccc2)n1CC(C)(C)O.
What is the InChIKey of N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is QDLJNLMLIGJBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O5S/c1-18-27(31(41)38(21-7-5-4-6-8-21)37(18)17-32(2,3)42)30(40)36-20-11-12-24(22(33)15-20)43-25-13-14-34-23-16-26(44-28(23)25)29(39)35-19-9-10-19/h4-8,11-16,19,42H,9-10,17H2,1-3H3,(H,35,39)(H,36,40).
What are the key properties of N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 615.69 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11963220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).