N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide

C23H17F3N4O3 — CID 90039813

IUPACN-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)33-16-6-4-15(5-7-16)22(9-11-32-19-2-1-10-27-20(19)22)30-21(31)14-3-8-17-18(12-14)29-13-28-17/h1-8,10,12-13H,9,11H2,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyYSIUCKAFIKWZEX-QFIPXVFZSA-N
MW454.41 g/mol
LogP4.31
Rot. Bonds4

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

N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 90039813) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide
PubChem CID90039813
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC NameN-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)33-16-6-4-15(5-7-16)22(9-11-32-19-2-1-10-27-20(19)22)30-21(31)14-3-8-17-18(12-14)29-13-28-17/h1-8,10,12-13H,9,11H2,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyYSIUCKAFIKWZEX-QFIPXVFZSA-N
XLogP4.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide (CID 90039813) is N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide is O=C(N[C@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is YSIUCKAFIKWZEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c24-23(25,26)33-16-6-4-15(5-7-16)22(9-11-32-19-2-1-10-27-20(19)22)30-21(31)14-3-8-17-18(12-14)29-13-28-17/h1-8,10,12-13H,9,11H2,(H,28,29)(H,30,31)/t22-/m0/s1.
What are the key properties of N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide?
N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90039813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).