2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide

C38H41FN8O3 — CID 176923571

IUPAC2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(Cc2ccccc2)CC3)CC1)c1cnn(C)c1
InChIInChI=1S/C38H41FN8O3/c1-26(2)47(29-20-43-44(3)23-29)38(48)31-19-28(39)9-10-34(31)50-36-21-40-25-42-37(36)46-17-12-30(13-18-46)49-35-11-15-41-33-14-16-45(24-32(33)35)22-27-7-5-4-6-8-27/h4-11,15,19-21,23,25-26,30H,12-14,16-18,22,24H2,1-3H3
InChIKeyVFZZIYRQMSXVRV-UHFFFAOYSA-N
MW676.80 g/mol
LogP6.20
Rot. Bonds10

About 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide

2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide (PubChem CID 176923571) has the molecular formula C38H41FN8O3 and a molecular weight of 676.80 g/mol. Its IUPAC name is 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide
PubChem CID176923571
Molecular FormulaC38H41FN8O3
Molecular Weight676.80 g/mol
Exact Mass676.33
IUPAC Name2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(Cc2ccccc2)CC3)CC1)c1cnn(C)c1
InChIInChI=1S/C38H41FN8O3/c1-26(2)47(29-20-43-44(3)23-29)38(48)31-19-28(39)9-10-34(31)50-36-21-40-25-42-37(36)46-17-12-30(13-18-46)49-35-11-15-41-33-14-16-45(24-32(33)35)22-27-7-5-4-6-8-27/h4-11,15,19-21,23,25-26,30H,12-14,16-18,22,24H2,1-3H3
InChIKeyVFZZIYRQMSXVRV-UHFFFAOYSA-N
XLogP6.20
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

US8653087, III-591
CID 68036422
US10144734, Example 391
CID 134435339
(E)-3-(3-fluoro-1-methylazetidin-3-yl)-1-[(14S)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]prop-2-en-1-one
CID 168257414
Synthesis of (45,E)-1-((10S)-4-((4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-2-fluoro-5-methylphenyl)amino)-7,8,10,11-tetrahydro-9H-6,10-methanopyrimido[4',5': 5,6]pyrido[3,2-b][1,4,7]oxadiazonin-9-yl)-4-(dimethylamino)pent-2-en-1-one
CID 168257430
(E)-4-(dimethylamino)-1-[(14S)-5-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one
CID 168257443
Synthesis of (E)-1-((10S)-4-((4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-2-fluoro-5-methylphenyl)amino)-7,8,10,11-tetrahydro-9H-6,10-methanopyrimido[4',5':5,6]pyrido[3,2-b][1,4,7]oxadiazonin-9-yl)-34-((R)-1-methylpyrrolidin-2-yl)prop-2-en-1-one
CID 168257832
Synthesis of (4R,E)-1-((10S)-4-((4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-2-fluoro-5-methylphenyl)amino)-7,8,10,11-tetrahydro-9H-6,10-methanopyrimido[4',5':5,6]pyrido[3,2-b][1,4,7]oxadiazonin-9-yl)-4-(dimethylamino)pent-2-en-1-one
CID 168257849
(E)-4-(dimethylamino)-1-[(14S)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one
CID 168257936
2-fluoro-1-[(14S)-5-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]prop-2-en-1-one
CID 168258028
(E)-1-[(14S)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]-4-(methylamino)but-2-en-1-one
CID 168258177
Synthesis of (4S,E)-1-((10S)-4-((4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-2-fluoro-5-methylphenyl)amino)-7,8,10,11-tetrahydro-9H-6,10-methanopyrimido[4,5':5,6]pyrido[3,2-b][1,4,7]oxadiazonin-9-yl)-4-(dimethylamino)pent-2-en-1-one
CID 168762276
Synthesis of (E)-1-((10S)-4-((4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)-2-fluoro-5-methylphenyl)amino)-7,8,10,11-tetrahydro-9H-6,10-methanopyrimido[4',5':5,6]pyrido[3,2-b][1,4,7]oxadiazonin-9-yl)-3-((R)-1-methylpyrrolidin-2-yl)prop-2-en-1-one
CID 168762279

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide?
The IUPAC name of 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide (CID 176923571) is 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(Cc2ccccc2)CC3)CC1)c1cnn(C)c1.
What is the InChIKey of 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide?
The InChIKey is VFZZIYRQMSXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN8O3/c1-26(2)47(29-20-43-44(3)23-29)38(48)31-19-28(39)9-10-34(31)50-36-21-40-25-42-37(36)46-17-12-30(13-18-46)49-35-11-15-41-33-14-16-45(24-32(33)35)22-27-7-5-4-6-8-27/h4-11,15,19-21,23,25-26,30H,12-14,16-18,22,24H2,1-3H3.
What are the key properties of 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide?
2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide has a molecular weight of 676.80 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(1-methylpyrazol-4-yl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).