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

C28H22F4N6O — CID 67086564

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H22F4N6O/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/h2-11,13-16H,12H2,1H3,(H,33,35)(H,37,39)(H,34,36,38)/t16-/m0/s1
InChIKeySMBKODMQUYWBJT-INIZCTEOSA-N
MW534.52 g/mol
LogP6.28
Rot. Bonds7

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-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 (PubChem CID 67086564) has the molecular formula C28H22F4N6O and a molecular weight of 534.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID67086564
Molecular FormulaC28H22F4N6O
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H22F4N6O/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/h2-11,13-16H,12H2,1H3,(H,33,35)(H,37,39)(H,34,36,38)/t16-/m0/s1
InChIKeySMBKODMQUYWBJT-INIZCTEOSA-N
XLogP6.28
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 67086564) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is SMBKODMQUYWBJT-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22F4N6O/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/h2-11,13-16H,12H2,1H3,(H,33,35)(H,37,39)(H,34,36,38)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-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 has a molecular weight of 534.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67086564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).