N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide

C27H28ClF4N3O6 — CID 122521240

IUPACN-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=C(OCCO)C=CC(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)N)C(F)(F)F)C1
InChIInChI=1S/C27H28ClF4N3O6/c1-25(33)13-41-23-16(25)11-21(35-22(23)14-3-5-18(29)17(28)9-14)26(38,27(30,31)32)12-34-24(37)15-4-6-19(40-8-7-36)20(10-15)39-2/h3-6,9,11,15,36,38H,7-8,10,12-13,33H2,1-2H3,(H,34,37)
InChIKeyFZONFLKZBPPUFT-UHFFFAOYSA-N
MW601.98 g/mol
LogP3.42
Rot. Bonds9

About N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide

N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 122521240) has the molecular formula C27H28ClF4N3O6 and a molecular weight of 601.98 g/mol. Its IUPAC name is N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID122521240
Molecular FormulaC27H28ClF4N3O6
Molecular Weight601.98 g/mol
Exact Mass601.16
IUPAC NameN-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=C(OCCO)C=CC(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)N)C(F)(F)F)C1
InChIInChI=1S/C27H28ClF4N3O6/c1-25(33)13-41-23-16(25)11-21(35-22(23)14-3-5-18(29)17(28)9-14)26(38,27(30,31)32)12-34-24(37)15-4-6-19(40-8-7-36)20(10-15)39-2/h3-6,9,11,15,36,38H,7-8,10,12-13,33H2,1-2H3,(H,34,37)
InChIKeyFZONFLKZBPPUFT-UHFFFAOYSA-N
XLogP3.42
TPSA136.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.98
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide (CID 122521240) is N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide is COC1=C(OCCO)C=CC(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)N)C(F)(F)F)C1.
What is the InChIKey of N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is FZONFLKZBPPUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N3O6/c1-25(33)13-41-23-16(25)11-21(35-22(23)14-3-5-18(29)17(28)9-14)26(38,27(30,31)32)12-34-24(37)15-4-6-19(40-8-7-36)20(10-15)39-2/h3-6,9,11,15,36,38H,7-8,10,12-13,33H2,1-2H3,(H,34,37).
What are the key properties of N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide?
N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 601.98 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-5-methoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 122521240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).