1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea

C17H16Cl2FN7O3 — CID 155708253

IUPAC1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOc1nc(-n2nccn2)c(Cl)cc1NC(=O)Nc1cnc(C)c(Cl)c1[C@H](F)OC
InChIInChI=1S/C17H16Cl2FN7O3/c1-8-13(19)12(14(20)29-2)11(7-21-8)25-17(28)24-10-6-9(18)15(26-16(10)30-3)27-22-4-5-23-27/h4-7,14H,1-3H3,(H2,24,25,28)/t14-/m1/s1
InChIKeyPBIVKTDFUINPSZ-CQSZACIVSA-N
MW456.27 g/mol
LogP3.94
Rot. Bonds6

About 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea

1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 155708253) has the molecular formula C17H16Cl2FN7O3 and a molecular weight of 456.27 g/mol. Its IUPAC name is 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID155708253
Molecular FormulaC17H16Cl2FN7O3
Molecular Weight456.27 g/mol
Exact Mass455.07
IUPAC Name1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOc1nc(-n2nccn2)c(Cl)cc1NC(=O)Nc1cnc(C)c(Cl)c1[C@H](F)OC
InChIInChI=1S/C17H16Cl2FN7O3/c1-8-13(19)12(14(20)29-2)11(7-21-8)25-17(28)24-10-6-9(18)15(26-16(10)30-3)27-22-4-5-23-27/h4-7,14H,1-3H3,(H2,24,25,28)/t14-/m1/s1
InChIKeyPBIVKTDFUINPSZ-CQSZACIVSA-N
XLogP3.94
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 163499188
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea
CID 155202059
1-[6-chloro-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]urea
CID 166769801
5-amino-4-(1-methoxyethyl)-2-methylpyridine-3-carbonitrile;5-chloro-2-methoxy-6-(triazol-2-yl)pyridin-3-amine;1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1R)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea;1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea;1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-(1-methoxyethyl)-6-methyl-3-pyridinyl]urea;methyl thiohypofluorite;phenyl carbonochloridate;phenyl N-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]carbamate
CID 165099240
1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155201990
ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
CID 155202033
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
CID 155708210
1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155708225
1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 156772596
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)quinolin-3-yl]urea
CID 142425471
1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 142425486
1-(2-chloro-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155456557

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea (CID 155708253) is 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea is COc1nc(-n2nccn2)c(Cl)cc1NC(=O)Nc1cnc(C)c(Cl)c1[C@H](F)OC.
What is the InChIKey of 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is PBIVKTDFUINPSZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16Cl2FN7O3/c1-8-13(19)12(14(20)29-2)11(7-21-8)25-17(28)24-10-6-9(18)15(26-16(10)30-3)27-22-4-5-23-27/h4-7,14H,1-3H3,(H2,24,25,28)/t14-/m1/s1.
What are the key properties of 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 456.27 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[(S)-fluoro(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 155708253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).