N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide

C26H19F10N3O4 — CID 165436706

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H19F10N3O4/c1-42-17-8-13(4-7-15(17)24(28,29)30)21(40)38-10-23(41,26(34,35)36)18-9-16-20(43-11-22(16,37)25(31,32)33)19(39-18)12-2-5-14(27)6-3-12/h2-9,41H,10-11,37H2,1H3,(H,38,40)/t22-,23-/m0/s1
InChIKeyQSOWQPRYBVXGKA-GOTSBHOMSA-N
MW627.44 g/mol
LogP5.20
Rot. Bonds6

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide (PubChem CID 165436706) has the molecular formula C26H19F10N3O4 and a molecular weight of 627.44 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide
PubChem CID165436706
Molecular FormulaC26H19F10N3O4
Molecular Weight627.44 g/mol
Exact Mass627.12
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H19F10N3O4/c1-42-17-8-13(4-7-15(17)24(28,29)30)21(40)38-10-23(41,26(34,35)36)18-9-16-20(43-11-22(16,37)25(31,32)33)19(39-18)12-2-5-14(27)6-3-12/h2-9,41H,10-11,37H2,1H3,(H,38,40)/t22-,23-/m0/s1
InChIKeyQSOWQPRYBVXGKA-GOTSBHOMSA-N
XLogP5.20
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.44
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide (CID 165436706) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide?
The InChIKey is QSOWQPRYBVXGKA-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H19F10N3O4/c1-42-17-8-13(4-7-15(17)24(28,29)30)21(40)38-10-23(41,26(34,35)36)18-9-16-20(43-11-22(16,37)25(31,32)33)19(39-18)12-2-5-14(27)6-3-12/h2-9,41H,10-11,37H2,1H3,(H,38,40)/t22-,23-/m0/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide has a molecular weight of 627.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 165436706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).