N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide

C22H15F4N7O3 — CID 90038639

IUPACN-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide
SMILESO=C(NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(-c2nn[nH]n2)cn1
InChIInChI=1S/C22H15F4N7O3/c23-14-10-13(4-6-16(14)36-22(24,25)26)21(7-9-35-17-2-1-8-27-18(17)21)29-20(34)15-5-3-12(11-28-15)19-30-32-33-31-19/h1-6,8,10-11H,7,9H2,(H,29,34)(H,30,31,32,33)
InChIKeyDWYZWLBTXZHXSP-UHFFFAOYSA-N
MW501.40 g/mol
LogP3.15
Rot. Bonds5

About N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide

N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide (PubChem CID 90038639) has the molecular formula C22H15F4N7O3 and a molecular weight of 501.40 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide
PubChem CID90038639
Molecular FormulaC22H15F4N7O3
Molecular Weight501.40 g/mol
Exact Mass501.12
IUPAC NameN-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide
SMILESO=C(NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(-c2nn[nH]n2)cn1
InChIInChI=1S/C22H15F4N7O3/c23-14-10-13(4-6-16(14)36-22(24,25)26)21(7-9-35-17-2-1-8-27-18(17)21)29-20(34)15-5-3-12(11-28-15)19-30-32-33-31-19/h1-6,8,10-11H,7,9H2,(H,29,34)(H,30,31,32,33)
InChIKeyDWYZWLBTXZHXSP-UHFFFAOYSA-N
XLogP3.15
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide (CID 90038639) is N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide is O=C(NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)c1ccc(-c2nn[nH]n2)cn1.
What is the InChIKey of N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is DWYZWLBTXZHXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O3/c23-14-10-13(4-6-16(14)36-22(24,25)26)21(7-9-35-17-2-1-8-27-18(17)21)29-20(34)15-5-3-12(11-28-15)19-30-32-33-31-19/h1-6,8,10-11H,7,9H2,(H,29,34)(H,30,31,32,33).
What are the key properties of N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide?
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 501.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-5-(2H-tetrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 90038639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).