(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

C24H21ClF2N6O — CID 92895218

IUPAC(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)[C@H]1CCCN(c2ncnc3nn(-c4ccc(F)cc4)cc23)C1
InChIInChI=1S/C24H21ClF2N6O/c25-21-10-18(27)4-3-15(21)11-28-24(34)16-2-1-9-32(12-16)23-20-13-33(31-22(20)29-14-30-23)19-7-5-17(26)6-8-19/h3-8,10,13-14,16H,1-2,9,11-12H2,(H,28,34)/t16-/m0/s1
InChIKeyCBMBVDSCAYXUDS-INIZCTEOSA-N
MW482.92 g/mol
LogP4.28
Rot. Bonds5

About (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 92895218) has the molecular formula C24H21ClF2N6O and a molecular weight of 482.92 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID92895218
Molecular FormulaC24H21ClF2N6O
Molecular Weight482.92 g/mol
Exact Mass482.14
IUPAC Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)[C@H]1CCCN(c2ncnc3nn(-c4ccc(F)cc4)cc23)C1
InChIInChI=1S/C24H21ClF2N6O/c25-21-10-18(27)4-3-15(21)11-28-24(34)16-2-1-9-32(12-16)23-20-13-33(31-22(20)29-14-30-23)19-7-5-17(26)6-8-19/h3-8,10,13-14,16H,1-2,9,11-12H2,(H,28,34)/t16-/m0/s1
InChIKeyCBMBVDSCAYXUDS-INIZCTEOSA-N
XLogP4.28
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895243
(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895245
(3R)-N-[(4-methylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406830
(3S)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92895288
(3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406633
(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895263
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 50819407
(3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406685
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46503594
(3S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 165406882
(3R)-N-[(4-ethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895291

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 92895218) is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCc1ccc(F)cc1Cl)[C@H]1CCCN(c2ncnc3nn(-c4ccc(F)cc4)cc23)C1.
What is the InChIKey of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is CBMBVDSCAYXUDS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21ClF2N6O/c25-21-10-18(27)4-3-15(21)11-28-24(34)16-2-1-9-32(12-16)23-20-13-33(31-22(20)29-14-30-23)19-7-5-17(26)6-8-19/h3-8,10,13-14,16H,1-2,9,11-12H2,(H,28,34)/t16-/m0/s1.
What are the key properties of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 482.92 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92895218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).