3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide

C19H20F2N6O2 — CID 90329535

IUPAC3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC[C@H](C)O)cc(-n3nnnc3C(C)(F)F)c2)nc1
InChIInChI=1S/C19H20F2N6O2/c1-11-4-5-16(22-9-11)13-6-14(17(29)23-10-12(2)28)8-15(7-13)27-18(19(3,20)21)24-25-26-27/h4-9,12,28H,10H2,1-3H3,(H,23,29)/t12-/m0/s1
InChIKeyJLOJSFFRBCHHRZ-LBPRGKRZSA-N
MW402.41 g/mol
LogP2.26
Rot. Bonds6

About 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide

3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide (PubChem CID 90329535) has the molecular formula C19H20F2N6O2 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide
PubChem CID90329535
Molecular FormulaC19H20F2N6O2
Molecular Weight402.41 g/mol
Exact Mass402.16
IUPAC Name3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC[C@H](C)O)cc(-n3nnnc3C(C)(F)F)c2)nc1
InChIInChI=1S/C19H20F2N6O2/c1-11-4-5-16(22-9-11)13-6-14(17(29)23-10-12(2)28)8-15(7-13)27-18(19(3,20)21)24-25-26-27/h4-9,12,28H,10H2,1-3H3,(H,23,29)/t12-/m0/s1
InChIKeyJLOJSFFRBCHHRZ-LBPRGKRZSA-N
XLogP2.26
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide?
The IUPAC name of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide (CID 90329535) is 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide is Cc1ccc(-c2cc(C(=O)NC[C@H](C)O)cc(-n3nnnc3C(C)(F)F)c2)nc1.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide?
The InChIKey is JLOJSFFRBCHHRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F2N6O2/c1-11-4-5-16(22-9-11)13-6-14(17(29)23-10-12(2)28)8-15(7-13)27-18(19(3,20)21)24-25-26-27/h4-9,12,28H,10H2,1-3H3,(H,23,29)/t12-/m0/s1.
What are the key properties of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide?
3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 402.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-2-hydroxypropyl]-5-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 90329535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).