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

C30H24ClF4N5O4 — CID 140773060

IUPAC1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)c(C(F)(F)F)nn2[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C30H24ClF4N5O4/c31-19-8-9-20-23(24(19)32)29(44-28(43)37-20)11-4-12-39(15-29)27(42)22(13-16-5-2-1-3-6-16)40-21-10-7-17(26(36)41)14-18(21)25(38-40)30(33,34)35/h1-3,5-10,14,22H,4,11-13,15H2,(H2,36,41)(H,37,43)/t22-,29-/m0/s1
InChIKeyJQTNQLZLMRFUAD-ZTOMLWHTSA-N
MW630.00 g/mol
LogP5.81
Rot. Bonds5

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

1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide (PubChem CID 140773060) has the molecular formula C30H24ClF4N5O4 and a molecular weight of 630.00 g/mol. Its IUPAC name is 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide
PubChem CID140773060
Molecular FormulaC30H24ClF4N5O4
Molecular Weight630.00 g/mol
Exact Mass629.15
IUPAC Name1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)c(C(F)(F)F)nn2[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C30H24ClF4N5O4/c31-19-8-9-20-23(24(19)32)29(44-28(43)37-20)11-4-12-39(15-29)27(42)22(13-16-5-2-1-3-6-16)40-21-10-7-17(26(36)41)14-18(21)25(38-40)30(33,34)35/h1-3,5-10,14,22H,4,11-13,15H2,(H2,36,41)(H,37,43)/t22-,29-/m0/s1
InChIKeyJQTNQLZLMRFUAD-ZTOMLWHTSA-N
XLogP5.81
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.00
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide?
The IUPAC name of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide (CID 140773060) is 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide is NC(=O)c1ccc2c(c1)c(C(F)(F)F)nn2[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide?
The InChIKey is JQTNQLZLMRFUAD-ZTOMLWHTSA-N. The full InChI is InChI=1S/C30H24ClF4N5O4/c31-19-8-9-20-23(24(19)32)29(44-28(43)37-20)11-4-12-39(15-29)27(42)22(13-16-5-2-1-3-6-16)40-21-10-7-17(26(36)41)14-18(21)25(38-40)30(33,34)35/h1-3,5-10,14,22H,4,11-13,15H2,(H2,36,41)(H,37,43)/t22-,29-/m0/s1.
What are the key properties of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide?
1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide has a molecular weight of 630.00 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)indazole-5-carboxamide is sourced from PubChem (CID 140773060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).