N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide

C28H26Cl2N6O5 — CID 168812479

IUPACN-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(NC(=O)c4ncnn(C)c4=O)c3Cl)c2Cl)ccc1CN[C@@H]1COC[C@H]1O
InChIInChI=1S/C28H26Cl2N6O5/c1-36-28(39)25(32-14-33-36)26(38)34-20-8-4-6-17(24(20)30)16-5-3-7-18(23(16)29)19-10-9-15(27(35-19)40-2)11-31-21-12-41-13-22(21)37/h3-10,14,21-22,31,37H,11-13H2,1-2H3,(H,34,38)/t21-,22-/m1/s1
InChIKeyBAUXWXXSWADVQS-FGZHOGPDSA-N
MW597.46 g/mol
LogP3.32
Rot. Bonds8

About N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide

N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide (PubChem CID 168812479) has the molecular formula C28H26Cl2N6O5 and a molecular weight of 597.46 g/mol. Its IUPAC name is N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide
PubChem CID168812479
Molecular FormulaC28H26Cl2N6O5
Molecular Weight597.46 g/mol
Exact Mass596.13
IUPAC NameN-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(NC(=O)c4ncnn(C)c4=O)c3Cl)c2Cl)ccc1CN[C@@H]1COC[C@H]1O
InChIInChI=1S/C28H26Cl2N6O5/c1-36-28(39)25(32-14-33-36)26(38)34-20-8-4-6-17(24(20)30)16-5-3-7-18(23(16)29)19-10-9-15(27(35-19)40-2)11-31-21-12-41-13-22(21)37/h3-10,14,21-22,31,37H,11-13H2,1-2H3,(H,34,38)/t21-,22-/m1/s1
InChIKeyBAUXWXXSWADVQS-FGZHOGPDSA-N
XLogP3.32
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methoxypyrimidin-2-yl]phenyl]phenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812554
N-[3-[3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812490
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215213
2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
CID 168812453
ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate
CID 168812527
5-[3-[2-chloro-3-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215021
ethyl 1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylate
CID 168812449
(5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 177215164
N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 156575744
N-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 156575158
N-[[6-[3-(3-amino-2-chlorophenyl)-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]oxetan-3-amine
CID 175188897
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216079

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide?
The IUPAC name of N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide (CID 168812479) is N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide?
The canonical SMILES for N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide is COc1nc(-c2cccc(-c3cccc(NC(=O)c4ncnn(C)c4=O)c3Cl)c2Cl)ccc1CN[C@@H]1COC[C@H]1O.
What is the InChIKey of N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide?
The InChIKey is BAUXWXXSWADVQS-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H26Cl2N6O5/c1-36-28(39)25(32-14-33-36)26(38)34-20-8-4-6-17(24(20)30)16-5-3-7-18(23(16)29)19-10-9-15(27(35-19)40-2)11-31-21-12-41-13-22(21)37/h3-10,14,21-22,31,37H,11-13H2,1-2H3,(H,34,38)/t21-,22-/m1/s1.
What are the key properties of N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide?
N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide has a molecular weight of 597.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide is sourced from PubChem (CID 168812479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).