N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

C34H41F3N6O4 — CID 176923304

IUPACN-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2C(CCCO)NCC3)CC1)C1CC(F)(F)C1
InChIInChI=1S/C34H41F3N6O4/c1-21(2)43(23-17-34(36,37)18-23)33(45)25-16-22(35)5-6-28(25)47-30-19-38-20-41-32(30)42-13-9-24(10-14-42)46-29-8-12-40-27-7-11-39-26(31(27)29)4-3-15-44/h5-6,8,12,16,19-21,23-24,26,39,44H,3-4,7,9-11,13-15,17-18H2,1-2H3
InChIKeyASKOAGNCTVXYGG-UHFFFAOYSA-N
MW654.73 g/mol
LogP5.46
Rot. Bonds11

About N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (PubChem CID 176923304) has the molecular formula C34H41F3N6O4 and a molecular weight of 654.73 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
PubChem CID176923304
Molecular FormulaC34H41F3N6O4
Molecular Weight654.73 g/mol
Exact Mass654.31
IUPAC NameN-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2C(CCCO)NCC3)CC1)C1CC(F)(F)C1
InChIInChI=1S/C34H41F3N6O4/c1-21(2)43(23-17-34(36,37)18-23)33(45)25-16-22(35)5-6-28(25)47-30-19-38-20-41-32(30)42-13-9-24(10-14-42)46-29-8-12-40-27-7-11-39-26(31(27)29)4-3-15-44/h5-6,8,12,16,19-21,23-24,26,39,44H,3-4,7,9-11,13-15,17-18H2,1-2H3
InChIKeyASKOAGNCTVXYGG-UHFFFAOYSA-N
XLogP5.46
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide with MolForge

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Related Compounds

N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 176923079
CID 176925264
CID 176925264
5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide
CID 176923539
N-(3,3-difluorocyclobutyl)-5-fluoro-N-propan-2-yl-2-[[5-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]benzamide
CID 176925417
5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide
CID 176924199
5-fluoro-N-(oxetan-3-yl)-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923472
2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
CID 176923507
2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde
CID 176924728
ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923632
N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide
CID 176924559
tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 176923838
N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176925137

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (CID 176923304) is N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2C(CCCO)NCC3)CC1)C1CC(F)(F)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The InChIKey is ASKOAGNCTVXYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N6O4/c1-21(2)43(23-17-34(36,37)18-23)33(45)25-16-22(35)5-6-28(25)47-30-19-38-20-41-32(30)42-13-9-24(10-14-42)46-29-8-12-40-27-7-11-39-26(31(27)29)4-3-15-44/h5-6,8,12,16,19-21,23-24,26,39,44H,3-4,7,9-11,13-15,17-18H2,1-2H3.
What are the key properties of N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide has a molecular weight of 654.73 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-5-fluoro-2-[4-[4-[[5-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).