N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C53H61F3N10O4 — CID 87853473

IUPACN-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(Oc2cc(CNc3ncccc3C(=O)Nc3ccc(C(C)(C)C)cc3)ccn2)CC1.CN1CCC(Oc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1
InChIInChI=1S/C28H35N5O2.C25H26F3N5O2/c1-28(2,3)21-7-9-22(10-8-21)32-27(34)24-6-5-14-30-26(24)31-19-20-11-15-29-25(18-20)35-23-12-16-33(4)17-13-23;1-33-12-8-20(9-13-33)35-22-14-17(7-11-29-22)16-31-23-21(6-3-10-30-23)24(34)32-19-5-2-4-18(15-19)25(26,27)28/h5-11,14-15,18,23H,12-13,16-17,19H2,1-4H3,(H,30,31)(H,32,34);2-7,10-11,14-15,20H,8-9,12-13,16H2,1H3,(H,30,31)(H,32,34)
InChIKeyXJYSWPPKEDIYKR-UHFFFAOYSA-N
MW959.13 g/mol
LogP9.94
Rot. Bonds14

About N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 87853473) has the molecular formula C53H61F3N10O4 and a molecular weight of 959.13 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID87853473
Molecular FormulaC53H61F3N10O4
Molecular Weight959.13 g/mol
Exact Mass958.48
IUPAC NameN-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(Oc2cc(CNc3ncccc3C(=O)Nc3ccc(C(C)(C)C)cc3)ccn2)CC1.CN1CCC(Oc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1
InChIInChI=1S/C28H35N5O2.C25H26F3N5O2/c1-28(2,3)21-7-9-22(10-8-21)32-27(34)24-6-5-14-30-26(24)31-19-20-11-15-29-25(18-20)35-23-12-16-33(4)17-13-23;1-33-12-8-20(9-13-33)35-22-14-17(7-11-29-22)16-31-23-21(6-3-10-30-23)24(34)32-19-5-2-4-18(15-19)25(26,27)28/h5-11,14-15,18,23H,12-13,16-17,19H2,1-4H3,(H,30,31)(H,32,34);2-7,10-11,14-15,20H,8-9,12-13,16H2,1H3,(H,30,31)(H,32,34)
InChIKeyXJYSWPPKEDIYKR-UHFFFAOYSA-N
XLogP9.94
TPSA158.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.13
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-(difluoromethyl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-4-yl]phenyl]pyridine-4-carboxamide
CID 90463298
US20230339891, Example 93
CID 169490150
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 134146441
2-[4-(pyridin-2-ylamino)phenoxy]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 59374071
US10167279, Example 241
CID 134609530
US12319655, Example 10
CID 168929636
US12319655, Example 8
CID 168930477
US12319655, Example 68
CID 168930502
2-[(2-methoxypyridin-4-yl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 10028737
N-[4-tert-Butyl-3-(1-Boc-piperidin-4-ylmethoxy)-phenyl]-2-(4-fluoro-benzylamino)-nicotinamide
CID 10121262
2-[(6-Methoxypyrid-3-yl)methylamino]-N-[4-propyl-3-(trifluoromethyl)phenyl]-3-pyridinecarboxamide
CID 10138383
N-[4-tert-butyl-3-(piperidin-4-ylmethoxy)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 10206683

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 87853473) is N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCC(Oc2cc(CNc3ncccc3C(=O)Nc3ccc(C(C)(C)C)cc3)ccn2)CC1.CN1CCC(Oc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is XJYSWPPKEDIYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2.C25H26F3N5O2/c1-28(2,3)21-7-9-22(10-8-21)32-27(34)24-6-5-14-30-26(24)31-19-20-11-15-29-25(18-20)35-23-12-16-33(4)17-13-23;1-33-12-8-20(9-13-33)35-22-14-17(7-11-29-22)16-31-23-21(6-3-10-30-23)24(34)32-19-5-2-4-18(15-19)25(26,27)28/h5-11,14-15,18,23H,12-13,16-17,19H2,1-4H3,(H,30,31)(H,32,34);2-7,10-11,14-15,20H,8-9,12-13,16H2,1H3,(H,30,31)(H,32,34).
What are the key properties of N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 959.13 g/mol, XLogP of 9.94, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]pyridine-3-carboxamide;2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87853473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).