cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide

C48H47F2N11O4 — CID 170968069

IUPACcis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
SMILESCCC[C@H](Oc1nc2c(-c3cnc([C@@H](O)CCC)cc3C)cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n2n1)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3c(C)cnc23)cn1
InChIInChI=1S/C48H47F2N11O4/c1-6-8-40(62)36-10-23(3)33(21-51-36)29-13-27-20-54-43(57-47(64)31-15-35(31)50)17-39(27)61-45(29)58-48(59-61)65-41(9-7-2)37-11-24(4)32(22-52-37)28-12-26-19-53-42(56-46(63)30-14-34(30)49)16-38(26)60-25(5)18-55-44(28)60/h10-13,16-22,30-31,34-35,40-41,62H,6-9,14-15H2,1-5H3,(H,53,56,63)(H,54,57,64)/t30-,31-,34+,35+,40-,41-/m0/s1
InChIKeyITXJTDCPDQSBKS-VTYFXKAFSA-N
MW879.97 g/mol
LogP8.87
Rot. Bonds14

About cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide

cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide (PubChem CID 170968069) has the molecular formula C48H47F2N11O4 and a molecular weight of 879.97 g/mol. Its IUPAC name is cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
PubChem CID170968069
Molecular FormulaC48H47F2N11O4
Molecular Weight879.97 g/mol
Exact Mass879.38
IUPAC Namecis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
SMILESCCC[C@H](Oc1nc2c(-c3cnc([C@@H](O)CCC)cc3C)cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n2n1)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3c(C)cnc23)cn1
InChIInChI=1S/C48H47F2N11O4/c1-6-8-40(62)36-10-23(3)33(21-51-36)29-13-27-20-54-43(57-47(64)31-15-35(31)50)17-39(27)61-45(29)58-48(59-61)65-41(9-7-2)37-11-24(4)32(22-52-37)28-12-26-19-53-42(56-46(63)30-14-34(30)49)16-38(26)60-25(5)18-55-44(28)60/h10-13,16-22,30-31,34-35,40-41,62H,6-9,14-15H2,1-5H3,(H,53,56,63)(H,54,57,64)/t30-,31-,34+,35+,40-,41-/m0/s1
InChIKeyITXJTDCPDQSBKS-VTYFXKAFSA-N
XLogP8.87
TPSA186.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.97
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

(7S)-2-[[1-[[2-[(1R)-1-hydroxyethyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;(7S)-2-[[1-[[2-[(1S)-1-hydroxyethyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 160246475
3,3-difluoro-N-[6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]cyclobutane-1-carboxamide;N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 169716410
cis-(1S,2S)-2-fluoro-N-[4-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967722
2-fluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967748
2,2-difluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967749
cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-methoxybutyl]-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967751
cis-(1S,2S)-2-fluoro-N-[4-[6-[(1R)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967757
cis-(1R,2R)-2-fluoro-N-[4-[6-(1-hydroxypropyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967766
(1R)-2,2-difluoro-N-[4-[6-(1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967777
(1R)-2,2-difluoro-N-[5-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]imidazo[2,1-a][2,6]naphthyridin-9-yl]cyclopropane-1-carboxamide
CID 170967782
cis-(1R,2R)-2-fluoro-N-[4-[6-(1-hydroxypropyl)-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967783
2,2-difluoro-N-[4-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967784

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide (CID 170968069) is cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide is CCC[C@H](Oc1nc2c(-c3cnc([C@@H](O)CCC)cc3C)cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n2n1)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3c(C)cnc23)cn1.
What is the InChIKey of cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide?
The InChIKey is ITXJTDCPDQSBKS-VTYFXKAFSA-N. The full InChI is InChI=1S/C48H47F2N11O4/c1-6-8-40(62)36-10-23(3)33(21-51-36)29-13-27-20-54-43(57-47(64)31-15-35(31)50)17-39(27)61-45(29)58-48(59-61)65-41(9-7-2)37-11-24(4)32(22-52-37)28-12-26-19-53-42(56-46(63)30-14-34(30)49)16-38(26)60-25(5)18-55-44(28)60/h10-13,16-22,30-31,34-35,40-41,62H,6-9,14-15H2,1-5H3,(H,53,56,63)(H,54,57,64)/t30-,31-,34+,35+,40-,41-/m0/s1.
What are the key properties of cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide?
cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide has a molecular weight of 879.97 g/mol, XLogP of 8.87, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-[[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-2-yl]oxy]butyl]-4-methyl-3-pyridinyl]-1-methylimidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170968069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).