2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine

C56H45ClF8N12O2 — CID 159788876

IUPAC2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cnc1Cl)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1.NCc1ccc(-c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H22F4N6O.C15H11ClF4N2O.C13H12N4/c1-16(18-6-8-23(29)9-7-18)37-27(39)24-11-22(28(30,31)32)15-35-26(24)33-12-17-2-4-19(5-3-17)20-10-21-14-36-38-25(21)34-13-20;1-8(9-2-4-11(17)5-3-9)22-14(23)12-6-10(15(18,19)20)7-21-13(12)16;14-6-9-1-3-10(4-2-9)11-5-12-8-16-17-13(12)15-7-11/h2-11,13-16H,12H2,1H3,(H,33,35)(H,37,39)(H,34,36,38);2-8H,1H3,(H,22,23);1-5,7-8H,6,14H2,(H,15,16,17)/t16-;8-;/m00./s1
InChIKeyNIHLIQMQGKKMJG-SZRRAYFDSA-N
MW1105.49 g/mol
LogP12.75
Rot. Bonds12

About 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine

2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine (PubChem CID 159788876) has the molecular formula C56H45ClF8N12O2 and a molecular weight of 1105.49 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine
PubChem CID159788876
Molecular FormulaC56H45ClF8N12O2
Molecular Weight1105.49 g/mol
Exact Mass1104.33
IUPAC Name2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cnc1Cl)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1.NCc1ccc(-c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H22F4N6O.C15H11ClF4N2O.C13H12N4/c1-16(18-6-8-23(29)9-7-18)37-27(39)24-11-22(28(30,31)32)15-35-26(24)33-12-17-2-4-19(5-3-17)20-10-21-14-36-38-25(21)34-13-20;1-8(9-2-4-11(17)5-3-9)22-14(23)12-6-10(15(18,19)20)7-21-13(12)16;14-6-9-1-3-10(4-2-9)11-5-12-8-16-17-13(12)15-7-11/h2-11,13-16H,12H2,1H3,(H,33,35)(H,37,39)(H,34,36,38);2-8H,1H3,(H,22,23);1-5,7-8H,6,14H2,(H,15,16,17)/t16-;8-;/m00./s1
InChIKeyNIHLIQMQGKKMJG-SZRRAYFDSA-N
XLogP12.75
TPSA205.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.49
LogP ≤ 512.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine with MolForge

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Related Compounds

US10030016, Example 2.35
CID 52931655
US10030016, Example 59
CID 52931944
US10030016, Example 38
CID 52931945
US10030016, Example 260
CID 67086046
2-((4-(5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl)methylamino)-N-(3,4-difluorobenzyl)nicotinamide
CID 67086443
US10030016, Example 246
CID 67086564
US10030016, Example 2.37
CID 68160233
US10030016, Example 295
CID 68160248
US10030016, Example 406
CID 68160268
US10030016, Example 291
CID 68160343
US10030016, Example 395
CID 68160356
US10030016, Example 303
CID 68160362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine?
The IUPAC name of 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine (CID 159788876) is 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine?
The canonical SMILES for 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine is C[C@H](NC(=O)c1cc(C(F)(F)F)cnc1Cl)c1ccc(F)cc1.C[C@H](NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1.NCc1ccc(-c2cnc3[nH]ncc3c2)cc1.
What is the InChIKey of 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine?
The InChIKey is NIHLIQMQGKKMJG-SZRRAYFDSA-N. The full InChI is InChI=1S/C28H22F4N6O.C15H11ClF4N2O.C13H12N4/c1-16(18-6-8-23(29)9-7-18)37-27(39)24-11-22(28(30,31)32)15-35-26(24)33-12-17-2-4-19(5-3-17)20-10-21-14-36-38-25(21)34-13-20;1-8(9-2-4-11(17)5-3-9)22-14(23)12-6-10(15(18,19)20)7-21-13(12)16;14-6-9-1-3-10(4-2-9)11-5-12-8-16-17-13(12)15-7-11/h2-11,13-16H,12H2,1H3,(H,33,35)(H,37,39)(H,34,36,38);2-8H,1H3,(H,22,23);1-5,7-8H,6,14H2,(H,15,16,17)/t16-;8-;/m00./s1.
What are the key properties of 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine?
2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine has a molecular weight of 1105.49 g/mol, XLogP of 12.75, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methanamine is sourced from PubChem (CID 159788876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).