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

C27H27ClFN7O3 — CID 165133706

IUPAC6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide
SMILESC[C@H]1CCN(c2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cn2)C1
InChIInChI=1S/C27H27ClFN7O3/c1-16-6-8-35(14-16)21-5-2-17(11-30-21)12-31-25(37)18-10-22(34-32-13-18)36-9-7-27(15-36)23-20(33-26(38)39-27)4-3-19(28)24(23)29/h2-5,10-11,13,16H,6-9,12,14-15H2,1H3,(H,31,37)(H,33,38)/t16-,27+/m0/s1
InChIKeyGNTRWDCZPQTGAV-RKOGDMNLSA-N
MW552.01 g/mol
LogP4.11
Rot. Bonds5

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

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide (PubChem CID 165133706) has the molecular formula C27H27ClFN7O3 and a molecular weight of 552.01 g/mol. Its IUPAC name is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]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-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide
PubChem CID165133706
Molecular FormulaC27H27ClFN7O3
Molecular Weight552.01 g/mol
Exact Mass551.18
IUPAC Name6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide
SMILESC[C@H]1CCN(c2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cn2)C1
InChIInChI=1S/C27H27ClFN7O3/c1-16-6-8-35(14-16)21-5-2-17(11-30-21)12-31-25(37)18-10-22(34-32-13-18)36-9-7-27(15-36)23-20(33-26(38)39-27)4-3-19(28)24(23)29/h2-5,10-11,13,16H,6-9,12,14-15H2,1H3,(H,31,37)(H,33,38)/t16-,27+/m0/s1
InChIKeyGNTRWDCZPQTGAV-RKOGDMNLSA-N
XLogP4.11
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]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-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide (CID 165133706) is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]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-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]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-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide is C[C@H]1CCN(c2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cn2)C1.
What is the InChIKey of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide?
The InChIKey is GNTRWDCZPQTGAV-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H27ClFN7O3/c1-16-6-8-35(14-16)21-5-2-17(11-30-21)12-31-25(37)18-10-22(34-32-13-18)36-9-7-27(15-36)23-20(33-26(38)39-27)4-3-19(28)24(23)29/h2-5,10-11,13,16H,6-9,12,14-15H2,1H3,(H,31,37)(H,33,38)/t16-,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-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide?
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide has a molecular weight of 552.01 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 165133706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).