2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide

C18H14Cl2N6O2 — CID 70824497

IUPAC2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide
SMILESO=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2c2ncn[nH]2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl2N6O2/c19-12-2-1-3-13(20)15(12)18(28)24-9-4-5-21-14(6-9)25-17(27)11-7-10(11)16-22-8-23-26-16/h1-6,8,10-11H,7H2,(H,22,23,26)(H2,21,24,25,27,28)/t10-,11+/m1/s1
InChIKeyZGGZJVWMDDQGRG-MNOVXSKESA-N
MW417.26 g/mol
LogP3.50
Rot. Bonds5

About 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide

2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide (PubChem CID 70824497) has the molecular formula C18H14Cl2N6O2 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide
PubChem CID70824497
Molecular FormulaC18H14Cl2N6O2
Molecular Weight417.26 g/mol
Exact Mass416.06
IUPAC Name2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide
SMILESO=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2c2ncn[nH]2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl2N6O2/c19-12-2-1-3-13(20)15(12)18(28)24-9-4-5-21-14(6-9)25-17(27)11-7-10(11)16-22-8-23-26-16/h1-6,8,10-11H,7H2,(H,22,23,26)(H2,21,24,25,27,28)/t10-,11+/m1/s1
InChIKeyZGGZJVWMDDQGRG-MNOVXSKESA-N
XLogP3.50
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide (CID 70824497) is 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide is O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2c2ncn[nH]2)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide?
The InChIKey is ZGGZJVWMDDQGRG-MNOVXSKESA-N. The full InChI is InChI=1S/C18H14Cl2N6O2/c19-12-2-1-3-13(20)15(12)18(28)24-9-4-5-21-14(6-9)25-17(27)11-7-10(11)16-22-8-23-26-16/h1-6,8,10-11H,7H2,(H,22,23,26)(H2,21,24,25,27,28)/t10-,11+/m1/s1.
What are the key properties of 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide?
2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide has a molecular weight of 417.26 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-[[(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropanecarbonyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 70824497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).