N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C26H25F2N5O5 — CID 155415351

IUPACN-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOc1cc(OC)c(F)c(C#Cc2cnc(NC(=O)N3CCCc4ccc(C(OC)OC)nc43)nc2)c1F
InChIInChI=1S/C26H25F2N5O5/c1-35-19-12-20(36-2)22(28)17(21(19)27)9-7-15-13-29-25(30-14-15)32-26(34)33-11-5-6-16-8-10-18(31-23(16)33)24(37-3)38-4/h8,10,12-14,24H,5-6,11H2,1-4H3,(H,29,30,32,34)
InChIKeyFWNHKZAFUKSQOH-UHFFFAOYSA-N
MW525.51 g/mol
LogP3.84
Rot. Bonds6

About N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 155415351) has the molecular formula C26H25F2N5O5 and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID155415351
Molecular FormulaC26H25F2N5O5
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC NameN-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOc1cc(OC)c(F)c(C#Cc2cnc(NC(=O)N3CCCc4ccc(C(OC)OC)nc43)nc2)c1F
InChIInChI=1S/C26H25F2N5O5/c1-35-19-12-20(36-2)22(28)17(21(19)27)9-7-15-13-29-25(30-14-15)32-26(34)33-11-5-6-16-8-10-18(31-23(16)33)24(37-3)38-4/h8,10,12-14,24H,5-6,11H2,1-4H3,(H,29,30,32,34)
InChIKeyFWNHKZAFUKSQOH-UHFFFAOYSA-N
XLogP3.84
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 155415351) is N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COc1cc(OC)c(F)c(C#Cc2cnc(NC(=O)N3CCCc4ccc(C(OC)OC)nc43)nc2)c1F.
What is the InChIKey of N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is FWNHKZAFUKSQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O5/c1-35-19-12-20(36-2)22(28)17(21(19)27)9-7-15-13-29-25(30-14-15)32-26(34)33-11-5-6-16-8-10-18(31-23(16)33)24(37-3)38-4/h8,10,12-14,24H,5-6,11H2,1-4H3,(H,29,30,32,34).
What are the key properties of N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 155415351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).