(2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine

C19H21F5N4O — CID 54674442

IUPAC(2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine
SMILESN[C@H]1CC(N2CCc3c(C(F)(F)F)n[nH]c3C2)CCO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21F5N4O/c20-10-1-2-14(21)13(7-10)17-15(25)8-11(4-6-29-17)28-5-3-12-16(9-28)26-27-18(12)19(22,23)24/h1-2,7,11,15,17H,3-6,8-9,25H2,(H,26,27)/t11?,15-,17+/m0/s1
InChIKeyAGWNRFFKZNTRKY-ZIFCMDGISA-N
MW416.39 g/mol
LogP3.31
Rot. Bonds2

About (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine

(2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine (PubChem CID 54674442) has the molecular formula C19H21F5N4O and a molecular weight of 416.39 g/mol. Its IUPAC name is (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine
PubChem CID54674442
Molecular FormulaC19H21F5N4O
Molecular Weight416.39 g/mol
Exact Mass416.16
IUPAC Name(2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine
SMILESN[C@H]1CC(N2CCc3c(C(F)(F)F)n[nH]c3C2)CCO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21F5N4O/c20-10-1-2-14(21)13(7-10)17-15(25)8-11(4-6-29-17)28-5-3-12-16(9-28)26-27-18(12)19(22,23)24/h1-2,7,11,15,17H,3-6,8-9,25H2,(H,26,27)/t11?,15-,17+/m0/s1
InChIKeyAGWNRFFKZNTRKY-ZIFCMDGISA-N
XLogP3.31
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine?
The IUPAC name of (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine (CID 54674442) is (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine.
What is the SMILES notation for (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine?
The canonical SMILES for (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine is N[C@H]1CC(N2CCc3c(C(F)(F)F)n[nH]c3C2)CCO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine?
The InChIKey is AGWNRFFKZNTRKY-ZIFCMDGISA-N. The full InChI is InChI=1S/C19H21F5N4O/c20-10-1-2-14(21)13(7-10)17-15(25)8-11(4-6-29-17)28-5-3-12-16(9-28)26-27-18(12)19(22,23)24/h1-2,7,11,15,17H,3-6,8-9,25H2,(H,26,27)/t11?,15-,17+/m0/s1.
What are the key properties of (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine?
(2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine has a molecular weight of 416.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]oxepan-3-amine is sourced from PubChem (CID 54674442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).