cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide

C25H24F3N7O2 — CID 177186641

IUPACcis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESC[C@@H]1COCCN(c2ccc3nc(-c4cnc(C(F)F)c5cnc(NC(=O)[C@@H]6C[C@@H]6F)cc45)nn3c2)C1
InChIInChI=1S/C25H24F3N7O2/c1-13-10-34(4-5-37-12-13)14-2-3-21-32-24(33-35(21)11-14)18-9-30-22(23(27)28)17-8-29-20(7-15(17)18)31-25(36)16-6-19(16)26/h2-3,7-9,11,13,16,19,23H,4-6,10,12H2,1H3,(H,29,31,36)/t13-,16+,19-/m0/s1
InChIKeyBUTGMTFTEBWEMT-CRFBAAHOSA-N
MW511.51 g/mol
LogP4.05
Rot. Bonds5

About cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 177186641) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID177186641
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Namecis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESC[C@@H]1COCCN(c2ccc3nc(-c4cnc(C(F)F)c5cnc(NC(=O)[C@@H]6C[C@@H]6F)cc45)nn3c2)C1
InChIInChI=1S/C25H24F3N7O2/c1-13-10-34(4-5-37-12-13)14-2-3-21-32-24(33-35(21)11-14)18-9-30-22(23(27)28)17-8-29-20(7-15(17)18)31-25(36)16-6-19(16)26/h2-3,7-9,11,13,16,19,23H,4-6,10,12H2,1H3,(H,29,31,36)/t13-,16+,19-/m0/s1
InChIKeyBUTGMTFTEBWEMT-CRFBAAHOSA-N
XLogP4.05
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 177186641) is cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide is C[C@@H]1COCCN(c2ccc3nc(-c4cnc(C(F)F)c5cnc(NC(=O)[C@@H]6C[C@@H]6F)cc45)nn3c2)C1.
What is the InChIKey of cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is BUTGMTFTEBWEMT-CRFBAAHOSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-13-10-34(4-5-37-12-13)14-2-3-21-32-24(33-35(21)11-14)18-9-30-22(23(27)28)17-8-29-20(7-15(17)18)31-25(36)16-6-19(16)26/h2-3,7-9,11,13,16,19,23H,4-6,10,12H2,1H3,(H,29,31,36)/t13-,16+,19-/m0/s1.
What are the key properties of cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-(difluoromethyl)-5-[6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 177186641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).