2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide

C20H11Cl2F5N6O2 — CID 87945394

IUPAC2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1cc2[nH]c(Nc3c(Cl)cncc3Cl)nc2cc1OC(F)F
InChIInChI=1S/C20H11Cl2F5N6O2/c21-10-6-28-7-11(22)16(10)33-19-30-12-4-9(14(35-18(23)24)5-13(12)31-19)17(34)32-15-3-8(1-2-29-15)20(25,26)27/h1-7,18H,(H,29,32,34)(H2,28,30,31,33)
InChIKeyTYZPRQRURRMVEZ-UHFFFAOYSA-N
MW533.24 g/mol
LogP6.28
Rot. Bonds6

About 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide

2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide (PubChem CID 87945394) has the molecular formula C20H11Cl2F5N6O2 and a molecular weight of 533.24 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide
PubChem CID87945394
Molecular FormulaC20H11Cl2F5N6O2
Molecular Weight533.24 g/mol
Exact Mass532.02
IUPAC Name2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1cc2[nH]c(Nc3c(Cl)cncc3Cl)nc2cc1OC(F)F
InChIInChI=1S/C20H11Cl2F5N6O2/c21-10-6-28-7-11(22)16(10)33-19-30-12-4-9(14(35-18(23)24)5-13(12)31-19)17(34)32-15-3-8(1-2-29-15)20(25,26)27/h1-7,18H,(H,29,32,34)(H2,28,30,31,33)
InChIKeyTYZPRQRURRMVEZ-UHFFFAOYSA-N
XLogP6.28
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.24
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide (CID 87945394) is 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide is O=C(Nc1cc(C(F)(F)F)ccn1)c1cc2[nH]c(Nc3c(Cl)cncc3Cl)nc2cc1OC(F)F.
What is the InChIKey of 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is TYZPRQRURRMVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F5N6O2/c21-10-6-28-7-11(22)16(10)33-19-30-12-4-9(14(35-18(23)24)5-13(12)31-19)17(34)32-15-3-8(1-2-29-15)20(25,26)27/h1-7,18H,(H,29,32,34)(H2,28,30,31,33).
What are the key properties of 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide?
2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 533.24 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-pyridinyl)amino]-6-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 87945394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).