3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide

C28H23F7N4O4 — CID 168823617

IUPAC3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C(F)F)nnc12
InChIInChI=1S/C28H23F7N4O4/c1-26(2,41)17-11-20(37-23(21(17)30)13-4-6-16(29)7-5-13)27(42,28(33,34)35)12-36-25(40)15-8-14-9-18(24(31)32)38-39-22(14)19(10-15)43-3/h4-11,24,41-42H,12H2,1-3H3,(H,36,40)/t27-/m0/s1
InChIKeyPKDWBFBMXJADPO-MHZLTWQESA-N
MW612.50 g/mol
LogP5.32
Rot. Bonds8

About 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide

3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide (PubChem CID 168823617) has the molecular formula C28H23F7N4O4 and a molecular weight of 612.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
PubChem CID168823617
Molecular FormulaC28H23F7N4O4
Molecular Weight612.50 g/mol
Exact Mass612.16
IUPAC Name3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C(F)F)nnc12
InChIInChI=1S/C28H23F7N4O4/c1-26(2,41)17-11-20(37-23(21(17)30)13-4-6-16(29)7-5-13)27(42,28(33,34)35)12-36-25(40)15-8-14-9-18(24(31)32)38-39-22(14)19(10-15)43-3/h4-11,24,41-42H,12H2,1-3H3,(H,36,40)/t27-/m0/s1
InChIKeyPKDWBFBMXJADPO-MHZLTWQESA-N
XLogP5.32
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.50
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The IUPAC name of 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide (CID 168823617) is 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C(F)F)nnc12.
What is the InChIKey of 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The InChIKey is PKDWBFBMXJADPO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H23F7N4O4/c1-26(2,41)17-11-20(37-23(21(17)30)13-4-6-16(29)7-5-13)27(42,28(33,34)35)12-36-25(40)15-8-14-9-18(24(31)32)38-39-22(14)19(10-15)43-3/h4-11,24,41-42H,12H2,1-3H3,(H,36,40)/t27-/m0/s1.
What are the key properties of 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?
3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide has a molecular weight of 612.50 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide is sourced from PubChem (CID 168823617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).