cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide

C21H18F4N4O3 — CID 166123711

IUPACcis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
SMILESCc1cc([C@H](O)C(F)(F)F)ncc1-c1cc2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2n(C)c1=O
InChIInChI=1S/C21H18F4N4O3/c1-9-3-15(18(30)21(23,24)25)26-8-13(9)11-4-10-7-27-17(6-16(10)29(2)20(11)32)28-19(31)12-5-14(12)22/h3-4,6-8,12,14,18,30H,5H2,1-2H3,(H,27,28,31)/t12-,14+,18+/m1/s1
InChIKeyQLUUKXBDAWQUFH-IAISJRAMSA-N
MW450.39 g/mol
LogP3.20
Rot. Bonds4

About cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide (PubChem CID 166123711) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
PubChem CID166123711
Molecular FormulaC21H18F4N4O3
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC Namecis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
SMILESCc1cc([C@H](O)C(F)(F)F)ncc1-c1cc2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2n(C)c1=O
InChIInChI=1S/C21H18F4N4O3/c1-9-3-15(18(30)21(23,24)25)26-8-13(9)11-4-10-7-27-17(6-16(10)29(2)20(11)32)28-19(31)12-5-14(12)22/h3-4,6-8,12,14,18,30H,5H2,1-2H3,(H,27,28,31)/t12-,14+,18+/m1/s1
InChIKeyQLUUKXBDAWQUFH-IAISJRAMSA-N
XLogP3.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide (CID 166123711) is cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide is Cc1cc([C@H](O)C(F)(F)F)ncc1-c1cc2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2n(C)c1=O.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide?
The InChIKey is QLUUKXBDAWQUFH-IAISJRAMSA-N. The full InChI is InChI=1S/C21H18F4N4O3/c1-9-3-15(18(30)21(23,24)25)26-8-13(9)11-4-10-7-27-17(6-16(10)29(2)20(11)32)28-19(31)12-5-14(12)22/h3-4,6-8,12,14,18,30H,5H2,1-2H3,(H,27,28,31)/t12-,14+,18+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166123711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).