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

C25H18F3N3O3 — CID 90039843

IUPACN-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide
SMILESO=C(N[C@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1cccc2cnccc12
InChIInChI=1S/C25H18F3N3O3/c26-25(27,28)34-18-8-6-17(7-9-18)24(11-14-33-21-5-2-12-30-22(21)24)31-23(32)20-4-1-3-16-15-29-13-10-19(16)20/h1-10,12-13,15H,11,14H2,(H,31,32)/t24-/m0/s1
InChIKeyFRPCWQYGBOZQCW-DEOSSOPVSA-N
MW465.43 g/mol
LogP4.98
Rot. Bonds4

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

N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide (PubChem CID 90039843) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide
PubChem CID90039843
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC NameN-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide
SMILESO=C(N[C@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1cccc2cnccc12
InChIInChI=1S/C25H18F3N3O3/c26-25(27,28)34-18-8-6-17(7-9-18)24(11-14-33-21-5-2-12-30-22(21)24)31-23(32)20-4-1-3-16-15-29-13-10-19(16)20/h1-10,12-13,15H,11,14H2,(H,31,32)/t24-/m0/s1
InChIKeyFRPCWQYGBOZQCW-DEOSSOPVSA-N
XLogP4.98
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
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]isoquinoline-5-carboxamide?
The IUPAC name of N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide (CID 90039843) is N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide.
What is the SMILES notation for N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide is O=C(N[C@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1cccc2cnccc12.
What is the InChIKey of N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide?
The InChIKey is FRPCWQYGBOZQCW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H18F3N3O3/c26-25(27,28)34-18-8-6-17(7-9-18)24(11-14-33-21-5-2-12-30-22(21)24)31-23(32)20-4-1-3-16-15-29-13-10-19(16)20/h1-10,12-13,15H,11,14H2,(H,31,32)/t24-/m0/s1.
What are the key properties of N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide?
N-[(4S)-4-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]isoquinoline-5-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 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]isoquinoline-5-carboxamide is sourced from PubChem (CID 90039843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).