7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide

C33H27ClF2N4O5 — CID 176770346

IUPAC7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(C3CC3)c1=O)O2
InChIInChI=1S/C33H27ClF2N4O5/c1-37-31(41)18-12-22-29(44-30-23(43-22)15-39-40(32(30)42)17-9-10-17)28(36)26(18)25-19-14-33(24-8-5-11-38-24,16-6-3-2-4-7-16)45-21(19)13-20(35)27(25)34/h2-4,6-7,12-13,15,17,24,38H,5,8-11,14H2,1H3,(H,37,41)/t24-,33-/m0/s1
InChIKeyAELCSUQUFAAROC-RBBQXQBVSA-N
MW633.05 g/mol
LogP6.02
Rot. Bonds5

About 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide

7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide (PubChem CID 176770346) has the molecular formula C33H27ClF2N4O5 and a molecular weight of 633.05 g/mol. Its IUPAC name is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide.

Molecular Properties

Compound Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
PubChem CID176770346
Molecular FormulaC33H27ClF2N4O5
Molecular Weight633.05 g/mol
Exact Mass632.16
IUPAC Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(C3CC3)c1=O)O2
InChIInChI=1S/C33H27ClF2N4O5/c1-37-31(41)18-12-22-29(44-30-23(43-22)15-39-40(32(30)42)17-9-10-17)28(36)26(18)25-19-14-33(24-8-5-11-38-24,16-6-3-2-4-7-16)45-21(19)13-20(35)27(25)34/h2-4,6-7,12-13,15,17,24,38H,5,8-11,14H2,1H3,(H,37,41)/t24-,33-/m0/s1
InChIKeyAELCSUQUFAAROC-RBBQXQBVSA-N
XLogP6.02
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.05
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide with MolForge

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Related Compounds

7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770393
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770494
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770318
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770548
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188752
8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-9-fluoro-[1,4]benzodioxino[2,3-c]pyridazine-7-carboxamide
CID 176770484
(2R,3R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188728
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-N-methyl-3-methylsulfonyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188730
(2R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-(2-hydroxyethoxy)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188787
4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one
CID 159744960
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide
CID 176770530
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluorospiro[3H-1,4-benzodioxine-2,3'-oxetane]-7-carboxamide
CID 176770424

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The IUPAC name of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide (CID 176770346) is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide.
What is the SMILES notation for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The canonical SMILES for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide is CNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(C3CC3)c1=O)O2.
What is the InChIKey of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The InChIKey is AELCSUQUFAAROC-RBBQXQBVSA-N. The full InChI is InChI=1S/C33H27ClF2N4O5/c1-37-31(41)18-12-22-29(44-30-23(43-22)15-39-40(32(30)42)17-9-10-17)28(36)26(18)25-19-14-33(24-8-5-11-38-24,16-6-3-2-4-7-16)45-21(19)13-20(35)27(25)34/h2-4,6-7,12-13,15,17,24,38H,5,8-11,14H2,1H3,(H,37,41)/t24-,33-/m0/s1.
What are the key properties of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide has a molecular weight of 633.05 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide is sourced from PubChem (CID 176770346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).