4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide

C29H32F3N5O2S — CID 177375421

IUPAC4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)C(F)(F)F
InChIInChI=1S/C29H32F3N5O2S/c1-19(2)26(29(30,31)32)35-28(38)25-14-21(18-40-25)24-16-34-37-17-22(15-33-27(24)37)20-6-8-23(9-7-20)39-13-12-36-10-4-3-5-11-36/h6-9,14-19,26H,3-5,10-13H2,1-2H3,(H,35,38)/t26-/m0/s1
InChIKeyKYPQUQARPVLCEI-SANMLTNESA-N
MW571.67 g/mol
LogP6.31
Rot. Bonds9

About 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide (PubChem CID 177375421) has the molecular formula C29H32F3N5O2S and a molecular weight of 571.67 g/mol. Its IUPAC name is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide
PubChem CID177375421
Molecular FormulaC29H32F3N5O2S
Molecular Weight571.67 g/mol
Exact Mass571.22
IUPAC Name4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)C(F)(F)F
InChIInChI=1S/C29H32F3N5O2S/c1-19(2)26(29(30,31)32)35-28(38)25-14-21(18-40-25)24-16-34-37-17-22(15-33-27(24)37)20-6-8-23(9-7-20)39-13-12-36-10-4-3-5-11-36/h6-9,14-19,26H,3-5,10-13H2,1-2H3,(H,35,38)/t26-/m0/s1
InChIKeyKYPQUQARPVLCEI-SANMLTNESA-N
XLogP6.31
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide (CID 177375421) is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)C(F)(F)F.
What is the InChIKey of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide?
The InChIKey is KYPQUQARPVLCEI-SANMLTNESA-N. The full InChI is InChI=1S/C29H32F3N5O2S/c1-19(2)26(29(30,31)32)35-28(38)25-14-21(18-40-25)24-16-34-37-17-22(15-33-27(24)37)20-6-8-23(9-7-20)39-13-12-36-10-4-3-5-11-36/h6-9,14-19,26H,3-5,10-13H2,1-2H3,(H,35,38)/t26-/m0/s1.
What are the key properties of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide?
4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide has a molecular weight of 571.67 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 177375421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).