N-[(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)-2H-indazole-5-carboxamide

C30H24ClF4N5O4 — CID 118478847

IUPACN-[(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)-2H-indazole-5-carboxamide
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4n[nH]c(C(F)(F)F)c4c3)C2)O1
InChIInChI=1S/C30H24ClF4N5O4/c31-19-8-10-21-23(24(19)32)29(44-28(43)37-21)11-4-12-40(15-29)27(42)22(13-16-5-2-1-3-6-16)36-26(41)17-7-9-20-18(14-17)25(39-38-20)30(33,34)35/h1-3,5-10,14,22H,4,11-13,15H2,(H,36,41)(H,37,43)(H,38,39)/t22-,29-/m0/s1
InChIKeyLUFABSKXZDXMEY-ZTOMLWHTSA-N
MW630.00 g/mol
LogP5.80
Rot. Bonds5

About N-[(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)-2H-indazole-5-carboxamide

N-[(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)-2H-indazole-5-carboxamide (PubChem CID 118478847) has the molecular formula C30H24ClF4N5O4 and a molecular weight of 630.00 g/mol. Its IUPAC name is N-[(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)-2H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(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)-2H-indazole-5-carboxamide
PubChem CID118478847
Molecular FormulaC30H24ClF4N5O4
Molecular Weight630.00 g/mol
Exact Mass629.15
IUPAC NameN-[(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)-2H-indazole-5-carboxamide
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4n[nH]c(C(F)(F)F)c4c3)C2)O1
InChIInChI=1S/C30H24ClF4N5O4/c31-19-8-10-21-23(24(19)32)29(44-28(43)37-21)11-4-12-40(15-29)27(42)22(13-16-5-2-1-3-6-16)36-26(41)17-7-9-20-18(14-17)25(39-38-20)30(33,34)35/h1-3,5-10,14,22H,4,11-13,15H2,(H,36,41)(H,37,43)(H,38,39)/t22-,29-/m0/s1
InChIKeyLUFABSKXZDXMEY-ZTOMLWHTSA-N
XLogP5.80
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.00
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(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)-2H-indazole-5-carboxamide?
The IUPAC name of N-[(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)-2H-indazole-5-carboxamide (CID 118478847) is N-[(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)-2H-indazole-5-carboxamide.
What is the SMILES notation for N-[(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)-2H-indazole-5-carboxamide?
The canonical SMILES for N-[(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)-2H-indazole-5-carboxamide is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4n[nH]c(C(F)(F)F)c4c3)C2)O1.
What is the InChIKey of N-[(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)-2H-indazole-5-carboxamide?
The InChIKey is LUFABSKXZDXMEY-ZTOMLWHTSA-N. The full InChI is InChI=1S/C30H24ClF4N5O4/c31-19-8-10-21-23(24(19)32)29(44-28(43)37-21)11-4-12-40(15-29)27(42)22(13-16-5-2-1-3-6-16)36-26(41)17-7-9-20-18(14-17)25(39-38-20)30(33,34)35/h1-3,5-10,14,22H,4,11-13,15H2,(H,36,41)(H,37,43)(H,38,39)/t22-,29-/m0/s1.
What are the key properties of N-[(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)-2H-indazole-5-carboxamide?
N-[(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)-2H-indazole-5-carboxamide has a molecular weight of 630.00 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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)-2H-indazole-5-carboxamide is sourced from PubChem (CID 118478847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).