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

C26H26ClFN6O4 — CID 126568127

IUPAC3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide
SMILESNc1n[nH]c2cc(C(=O)N[C@@H](CC3CC3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)ccc12
InChIInChI=1S/C26H26ClFN6O4/c27-16-6-7-17-20(21(16)28)26(38-25(37)31-17)8-1-9-34(12-26)24(36)19(10-13-2-3-13)30-23(35)14-4-5-15-18(11-14)32-33-22(15)29/h4-7,11,13,19H,1-3,8-10,12H2,(H,30,35)(H,31,37)(H3,29,32,33)/t19-,26-/m0/s1
InChIKeyRESVOGAINQCPBP-SIBVEZHUSA-N
MW540.98 g/mol
LogP3.92
Rot. Bonds5

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

3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide (PubChem CID 126568127) has the molecular formula C26H26ClFN6O4 and a molecular weight of 540.98 g/mol. Its IUPAC name is 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-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'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide
PubChem CID126568127
Molecular FormulaC26H26ClFN6O4
Molecular Weight540.98 g/mol
Exact Mass540.17
IUPAC Name3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide
SMILESNc1n[nH]c2cc(C(=O)N[C@@H](CC3CC3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)ccc12
InChIInChI=1S/C26H26ClFN6O4/c27-16-6-7-17-20(21(16)28)26(38-25(37)31-17)8-1-9-34(12-26)24(36)19(10-13-2-3-13)30-23(35)14-4-5-15-18(11-14)32-33-22(15)29/h4-7,11,13,19H,1-3,8-10,12H2,(H,30,35)(H,31,37)(H3,29,32,33)/t19-,26-/m0/s1
InChIKeyRESVOGAINQCPBP-SIBVEZHUSA-N
XLogP3.92
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.98
LogP ≤ 53.92
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'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-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'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide (CID 126568127) is 3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-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'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-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'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide is Nc1n[nH]c2cc(C(=O)N[C@@H](CC3CC3)C(=O)N3CCC[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'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide?
The InChIKey is RESVOGAINQCPBP-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H26ClFN6O4/c27-16-6-7-17-20(21(16)28)26(38-25(37)31-17)8-1-9-34(12-26)24(36)19(10-13-2-3-13)30-23(35)14-4-5-15-18(11-14)32-33-22(15)29/h4-7,11,13,19H,1-3,8-10,12H2,(H,30,35)(H,31,37)(H3,29,32,33)/t19-,26-/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'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide?
3-amino-N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide has a molecular weight of 540.98 g/mol, XLogP of 3.92, 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'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 126568127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).