3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide

C28H24ClFN6O4 — CID 126568273

IUPAC3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide
SMILESNc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)ccc12
InChIInChI=1S/C28H24ClFN6O4/c29-18-8-9-19-22(23(18)30)28(40-27(39)33-19)10-11-36(14-28)26(38)21(12-15-4-2-1-3-5-15)32-25(37)16-6-7-17-20(13-16)34-35-24(17)31/h1-9,13,21H,10-12,14H2,(H,32,37)(H,33,39)(H3,31,34,35)/t21-,28-/m0/s1
InChIKeyQUUJAUKRVXKNFU-KMRXNPHXSA-N
MW562.99 g/mol
LogP3.97
Rot. Bonds5

About 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide

3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide (PubChem CID 126568273) has the molecular formula C28H24ClFN6O4 and a molecular weight of 562.99 g/mol. Its IUPAC name is 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide
PubChem CID126568273
Molecular FormulaC28H24ClFN6O4
Molecular Weight562.99 g/mol
Exact Mass562.15
IUPAC Name3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide
SMILESNc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)ccc12
InChIInChI=1S/C28H24ClFN6O4/c29-18-8-9-19-22(23(18)30)28(40-27(39)33-19)10-11-36(14-28)26(38)21(12-15-4-2-1-3-5-15)32-25(37)16-6-7-17-20(13-16)34-35-24(17)31/h1-9,13,21H,10-12,14H2,(H,32,37)(H,33,39)(H3,31,34,35)/t21-,28-/m0/s1
InChIKeyQUUJAUKRVXKNFU-KMRXNPHXSA-N
XLogP3.97
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.99
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide?
The IUPAC name of 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide (CID 126568273) is 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide.
What is the SMILES notation for 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide?
The canonical SMILES for 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide is Nc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)ccc12.
What is the InChIKey of 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide?
The InChIKey is QUUJAUKRVXKNFU-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H24ClFN6O4/c29-18-8-9-19-22(23(18)30)28(40-27(39)33-19)10-11-36(14-28)26(38)21(12-15-4-2-1-3-5-15)32-25(37)16-6-7-17-20(13-16)34-35-24(17)31/h1-9,13,21H,10-12,14H2,(H,32,37)(H,33,39)(H3,31,34,35)/t21-,28-/m0/s1.
What are the key properties of 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide?
3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide has a molecular weight of 562.99 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 126568273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).