8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide

C30H23ClF2N4O3 — CID 176770248

IUPAC8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)OCc1nnccc1-2
InChIInChI=1S/C30H23ClF2N4O3/c31-26-20(32)12-22-19(13-30(40-22,23-7-4-9-35-23)15-5-2-1-3-6-15)24(26)25-18(29(34)38)11-17-16-8-10-36-37-21(16)14-39-28(17)27(25)33/h1-3,5-6,8,10-12,23,35H,4,7,9,13-14H2,(H2,34,38)/t23-,30-/m0/s1
InChIKeyDXVZNCZERYMZNO-JHOBJCJYSA-N
MW560.99 g/mol
LogP5.32
Rot. Bonds4

About 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide

8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide (PubChem CID 176770248) has the molecular formula C30H23ClF2N4O3 and a molecular weight of 560.99 g/mol. Its IUPAC name is 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide.

Molecular Properties

Compound Name8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide
PubChem CID176770248
Molecular FormulaC30H23ClF2N4O3
Molecular Weight560.99 g/mol
Exact Mass560.14
IUPAC Name8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide
SMILESNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)OCc1nnccc1-2
InChIInChI=1S/C30H23ClF2N4O3/c31-26-20(32)12-22-19(13-30(40-22,23-7-4-9-35-23)15-5-2-1-3-6-15)24(26)25-18(29(34)38)11-17-16-8-10-36-37-21(16)14-39-28(17)27(25)33/h1-3,5-6,8,10-12,23,35H,4,7,9,13-14H2,(H2,34,38)/t23-,30-/m0/s1
InChIKeyDXVZNCZERYMZNO-JHOBJCJYSA-N
XLogP5.32
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide?
The IUPAC name of 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide (CID 176770248) is 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide.
What is the SMILES notation for 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide?
The canonical SMILES for 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide is NC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)OCc1nnccc1-2.
What is the InChIKey of 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide?
The InChIKey is DXVZNCZERYMZNO-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H23ClF2N4O3/c31-26-20(32)12-22-19(13-30(40-22,23-7-4-9-35-23)15-5-2-1-3-6-15)24(26)25-18(29(34)38)11-17-16-8-10-36-37-21(16)14-39-28(17)27(25)33/h1-3,5-6,8,10-12,23,35H,4,7,9,13-14H2,(H2,34,38)/t23-,30-/m0/s1.
What are the key properties of 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide?
8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide has a molecular weight of 560.99 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-5H-chromeno[3,4-c]pyridazine-9-carboxamide is sourced from PubChem (CID 176770248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).