6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one

C54H38Cl2F3N7O3 — CID 155170935

IUPAC6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one
SMILESCC(c1c(-c2cc(Cl)c3ncc(-c4cccc(-c5nc6[nH]c(=O)c(CN7CCC(O)C7)cc6cc5-c5cc(Cl)c6ncccc6c5)c4)cc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12)C(F)(F)F
InChIInChI=1S/C54H38Cl2F3N7O3/c1-28(54(57,58)59)45-40-12-13-44(68)62-52(40)64-50(29-7-3-2-4-8-29)46(45)34-19-35-20-37(25-61-49(35)43(56)24-34)30-9-5-10-31(17-30)47-41(33-18-32-11-6-15-60-48(32)42(55)23-33)22-36-21-38(53(69)65-51(36)63-47)26-66-16-14-39(67)27-66/h2-13,15,17-25,28,39,67H,14,16,26-27H2,1H3,(H,62,64,68)(H,63,65,69)
InChIKeyLSBFGZUZSKXZHI-UHFFFAOYSA-N
MW960.84 g/mol
LogP12.13
Rot. Bonds8

About 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one

6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one (PubChem CID 155170935) has the molecular formula C54H38Cl2F3N7O3 and a molecular weight of 960.84 g/mol. Its IUPAC name is 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one
PubChem CID155170935
Molecular FormulaC54H38Cl2F3N7O3
Molecular Weight960.84 g/mol
Exact Mass959.24
IUPAC Name6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one
SMILESCC(c1c(-c2cc(Cl)c3ncc(-c4cccc(-c5nc6[nH]c(=O)c(CN7CCC(O)C7)cc6cc5-c5cc(Cl)c6ncccc6c5)c4)cc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12)C(F)(F)F
InChIInChI=1S/C54H38Cl2F3N7O3/c1-28(54(57,58)59)45-40-12-13-44(68)62-52(40)64-50(29-7-3-2-4-8-29)46(45)34-19-35-20-37(25-61-49(35)43(56)24-34)30-9-5-10-31(17-30)47-41(33-18-32-11-6-15-60-48(32)42(55)23-33)22-36-21-38(53(69)65-51(36)63-47)26-66-16-14-39(67)27-66/h2-13,15,17-25,28,39,67H,14,16,26-27H2,1H3,(H,62,64,68)(H,63,65,69)
InChIKeyLSBFGZUZSKXZHI-UHFFFAOYSA-N
XLogP12.13
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.84
LogP ≤ 512.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one (CID 155170935) is 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one is CC(c1c(-c2cc(Cl)c3ncc(-c4cccc(-c5nc6[nH]c(=O)c(CN7CCC(O)C7)cc6cc5-c5cc(Cl)c6ncccc6c5)c4)cc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12)C(F)(F)F.
What is the InChIKey of 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one?
The InChIKey is LSBFGZUZSKXZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38Cl2F3N7O3/c1-28(54(57,58)59)45-40-12-13-44(68)62-52(40)64-50(29-7-3-2-4-8-29)46(45)34-19-35-20-37(25-61-49(35)43(56)24-34)30-9-5-10-31(17-30)47-41(33-18-32-11-6-15-60-48(32)42(55)23-33)22-36-21-38(53(69)65-51(36)63-47)26-66-16-14-39(67)27-66/h2-13,15,17-25,28,39,67H,14,16,26-27H2,1H3,(H,62,64,68)(H,63,65,69).
What are the key properties of 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one?
6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one has a molecular weight of 960.84 g/mol, XLogP of 12.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-[(3-hydroxypyrrolidin-1-yl)methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-phenyl-5-(1,1,1-trifluoropropan-2-yl)-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 155170935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).