4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C31H26ClF2N5O4 — CID 177217114

IUPAC4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OC)nc5c3F)N(Cc3cccnc3N)C3COCC3O4)c12
InChIInChI=1S/C31H26ClF2N5O4/c1-3-17-19(33)7-6-14-9-16(40)10-18(22(14)17)23-25(32)28-24-27(26(23)34)37-31(41-2)38-30(24)39(20-12-42-13-21(20)43-28)11-15-5-4-8-36-29(15)35/h4-10,20-21,40H,3,11-13H2,1-2H3,(H2,35,36)
InChIKeyOIOCJCMFQDJAOD-UHFFFAOYSA-N
MW606.03 g/mol
LogP5.80
Rot. Bonds5

About 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 177217114) has the molecular formula C31H26ClF2N5O4 and a molecular weight of 606.03 g/mol. Its IUPAC name is 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID177217114
Molecular FormulaC31H26ClF2N5O4
Molecular Weight606.03 g/mol
Exact Mass605.16
IUPAC Name4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OC)nc5c3F)N(Cc3cccnc3N)C3COCC3O4)c12
InChIInChI=1S/C31H26ClF2N5O4/c1-3-17-19(33)7-6-14-9-16(40)10-18(22(14)17)23-25(32)28-24-27(26(23)34)37-31(41-2)38-30(24)39(20-12-42-13-21(20)43-28)11-15-5-4-8-36-29(15)35/h4-10,20-21,40H,3,11-13H2,1-2H3,(H2,35,36)
InChIKeyOIOCJCMFQDJAOD-UHFFFAOYSA-N
XLogP5.80
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.03
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 177008227
4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174038769
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120127
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-(difluoromethyl)-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177216914
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534299
2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile
CID 176664406
4-[2-[1-(2-amino-3-pyridinyl)ethyl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-fluoro-11-(trifluoromethyl)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176664407
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170957051
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105740
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4,4-difluoropiperidin-3-ol
CID 167119894
4-[(11S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 171525514

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 177217114) is 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OC)nc5c3F)N(Cc3cccnc3N)C3COCC3O4)c12.
What is the InChIKey of 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is OIOCJCMFQDJAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2N5O4/c1-3-17-19(33)7-6-14-9-16(40)10-18(22(14)17)23-25(32)28-24-27(26(23)34)37-31(41-2)38-30(24)39(20-12-42-13-21(20)43-28)11-15-5-4-8-36-29(15)35/h4-10,20-21,40H,3,11-13H2,1-2H3,(H2,35,36).
What are the key properties of 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 606.03 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2-amino-3-pyridinyl)methyl]-16-chloro-14-fluoro-11-methoxy-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 177217114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).