2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile

C21H16F2N4OS — CID 146422654

IUPAC2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile
SMILESCOCc1cc(-c2ccc(C(C#N)Nc3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C21H16F2N4OS/c1-28-9-14-6-12(10-29-14)15-3-4-16(21(23)20(15)22)19(8-24)27-13-2-5-17-18(7-13)26-11-25-17/h2-7,10-11,19,27H,9H2,1H3,(H,25,26)
InChIKeyKZGSNHOCVCJAPQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.39
Rot. Bonds6

About 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile

2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile (PubChem CID 146422654) has the molecular formula C21H16F2N4OS and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile
PubChem CID146422654
Molecular FormulaC21H16F2N4OS
Molecular Weight410.45 g/mol
Exact Mass410.10
IUPAC Name2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile
SMILESCOCc1cc(-c2ccc(C(C#N)Nc3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C21H16F2N4OS/c1-28-9-14-6-12(10-29-14)15-3-4-16(21(23)20(15)22)19(8-24)27-13-2-5-17-18(7-13)26-11-25-17/h2-7,10-11,19,27H,9H2,1H3,(H,25,26)
InChIKeyKZGSNHOCVCJAPQ-UHFFFAOYSA-N
XLogP5.39
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile?
The IUPAC name of 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile (CID 146422654) is 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile?
The canonical SMILES for 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile is COCc1cc(-c2ccc(C(C#N)Nc3ccc4nc[nH]c4c3)c(F)c2F)cs1.
What is the InChIKey of 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile?
The InChIKey is KZGSNHOCVCJAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4OS/c1-28-9-14-6-12(10-29-14)15-3-4-16(21(23)20(15)22)19(8-24)27-13-2-5-17-18(7-13)26-11-25-17/h2-7,10-11,19,27H,9H2,1H3,(H,25,26).
What are the key properties of 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile?
2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile has a molecular weight of 410.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile is sourced from PubChem (CID 146422654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).