6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide

C28H27ClF4N6O3 — CID 174240301

IUPAC6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide
SMILESCC[C@H](NCc1ccc(CNC(=O)c2cnnc(N3CC[C@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2)cc1)C(F)(F)F
InChIInChI=1S/C28H27ClF4N6O3/c1-2-21(28(31,32)33)34-12-16-3-5-17(6-4-16)13-35-25(40)18-11-22(38-36-14-18)39-10-9-27(15-39)23-20(37-26(41)42-27)8-7-19(29)24(23)30/h3-8,11,14,21,34H,2,9-10,12-13,15H2,1H3,(H,35,40)(H,37,41)/t21-,27+/m0/s1
InChIKeyDHUHCCUVAXNULV-KDYSTLNUSA-N
MW607.01 g/mol
LogP5.30
Rot. Bonds8

About 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide (PubChem CID 174240301) has the molecular formula C28H27ClF4N6O3 and a molecular weight of 607.01 g/mol. Its IUPAC name is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide
PubChem CID174240301
Molecular FormulaC28H27ClF4N6O3
Molecular Weight607.01 g/mol
Exact Mass606.18
IUPAC Name6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide
SMILESCC[C@H](NCc1ccc(CNC(=O)c2cnnc(N3CC[C@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2)cc1)C(F)(F)F
InChIInChI=1S/C28H27ClF4N6O3/c1-2-21(28(31,32)33)34-12-16-3-5-17(6-4-16)13-35-25(40)18-11-22(38-36-14-18)39-10-9-27(15-39)23-20(37-26(41)42-27)8-7-19(29)24(23)30/h3-8,11,14,21,34H,2,9-10,12-13,15H2,1H3,(H,35,40)(H,37,41)/t21-,27+/m0/s1
InChIKeyDHUHCCUVAXNULV-KDYSTLNUSA-N
XLogP5.30
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.01
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide?
The IUPAC name of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide (CID 174240301) is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide is CC[C@H](NCc1ccc(CNC(=O)c2cnnc(N3CC[C@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2)cc1)C(F)(F)F.
What is the InChIKey of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide?
The InChIKey is DHUHCCUVAXNULV-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H27ClF4N6O3/c1-2-21(28(31,32)33)34-12-16-3-5-17(6-4-16)13-35-25(40)18-11-22(38-36-14-18)39-10-9-27(15-39)23-20(37-26(41)42-27)8-7-19(29)24(23)30/h3-8,11,14,21,34H,2,9-10,12-13,15H2,1H3,(H,35,40)(H,37,41)/t21-,27+/m0/s1.
What are the key properties of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide?
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide has a molecular weight of 607.01 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 174240301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).