3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide

C22H18ClF2N7O — CID 66664707

IUPAC3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide
SMILESCC(C)c1nnnn1-c1cc(C(=O)NCc2ncc(F)cc2F)cc(-c2ccc(Cl)cn2)c1
InChIInChI=1S/C22H18ClF2N7O/c1-12(2)21-29-30-31-32(21)17-6-13(19-4-3-15(23)9-26-19)5-14(7-17)22(33)28-11-20-18(25)8-16(24)10-27-20/h3-10,12H,11H2,1-2H3,(H,28,33)
InChIKeyRQKAOONWHGYGSP-UHFFFAOYSA-N
MW469.88 g/mol
LogP4.10
Rot. Bonds6

About 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide

3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide (PubChem CID 66664707) has the molecular formula C22H18ClF2N7O and a molecular weight of 469.88 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide
PubChem CID66664707
Molecular FormulaC22H18ClF2N7O
Molecular Weight469.88 g/mol
Exact Mass469.12
IUPAC Name3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide
SMILESCC(C)c1nnnn1-c1cc(C(=O)NCc2ncc(F)cc2F)cc(-c2ccc(Cl)cn2)c1
InChIInChI=1S/C22H18ClF2N7O/c1-12(2)21-29-30-31-32(21)17-6-13(19-4-3-15(23)9-26-19)5-14(7-17)22(33)28-11-20-18(25)8-16(24)10-27-20/h3-10,12H,11H2,1-2H3,(H,28,33)
InChIKeyRQKAOONWHGYGSP-UHFFFAOYSA-N
XLogP4.10
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide (CID 66664707) is 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide is CC(C)c1nnnn1-c1cc(C(=O)NCc2ncc(F)cc2F)cc(-c2ccc(Cl)cn2)c1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide?
The InChIKey is RQKAOONWHGYGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N7O/c1-12(2)21-29-30-31-32(21)17-6-13(19-4-3-15(23)9-26-19)5-14(7-17)22(33)28-11-20-18(25)8-16(24)10-27-20/h3-10,12H,11H2,1-2H3,(H,28,33).
What are the key properties of 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide?
3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide has a molecular weight of 469.88 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]-5-(5-propan-2-yltetrazol-1-yl)benzamide is sourced from PubChem (CID 66664707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).