3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide

C32H27F4N5O3 — CID 70973235

IUPAC3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide
SMILESCn1c(C(=O)NC2CCN(c3ccc(C(F)(F)F)nc3)CC2)c(F)c2c(=O)n(CC(=O)c3ccccc3)c3ccccc3c21
InChIInChI=1S/C32H27F4N5O3/c1-39-28-22-9-5-6-10-23(22)41(18-24(42)19-7-3-2-4-8-19)31(44)26(28)27(33)29(39)30(43)38-20-13-15-40(16-14-20)21-11-12-25(37-17-21)32(34,35)36/h2-12,17,20H,13-16,18H2,1H3,(H,38,43)
InChIKeyFPYGTOFASIAANK-UHFFFAOYSA-N
MW605.59 g/mol
LogP5.33
Rot. Bonds6

About 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide

3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide (PubChem CID 70973235) has the molecular formula C32H27F4N5O3 and a molecular weight of 605.59 g/mol. Its IUPAC name is 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide
PubChem CID70973235
Molecular FormulaC32H27F4N5O3
Molecular Weight605.59 g/mol
Exact Mass605.21
IUPAC Name3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide
SMILESCn1c(C(=O)NC2CCN(c3ccc(C(F)(F)F)nc3)CC2)c(F)c2c(=O)n(CC(=O)c3ccccc3)c3ccccc3c21
InChIInChI=1S/C32H27F4N5O3/c1-39-28-22-9-5-6-10-23(22)41(18-24(42)19-7-3-2-4-8-19)31(44)26(28)27(33)29(39)30(43)38-20-13-15-40(16-14-20)21-11-12-25(37-17-21)32(34,35)36/h2-12,17,20H,13-16,18H2,1H3,(H,38,43)
InChIKeyFPYGTOFASIAANK-UHFFFAOYSA-N
XLogP5.33
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide (CID 70973235) is 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide is Cn1c(C(=O)NC2CCN(c3ccc(C(F)(F)F)nc3)CC2)c(F)c2c(=O)n(CC(=O)c3ccccc3)c3ccccc3c21.
What is the InChIKey of 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide?
The InChIKey is FPYGTOFASIAANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N5O3/c1-39-28-22-9-5-6-10-23(22)41(18-24(42)19-7-3-2-4-8-19)31(44)26(28)27(33)29(39)30(43)38-20-13-15-40(16-14-20)21-11-12-25(37-17-21)32(34,35)36/h2-12,17,20H,13-16,18H2,1H3,(H,38,43).
What are the key properties of 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide?
3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide has a molecular weight of 605.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-4-oxo-5-phenacyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]pyrrolo[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 70973235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).