N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C27H27F2N7O3 — CID 168988404

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESN[C@@H]1CCCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@H]2CCOC2)C1
InChIInChI=1S/C27H27F2N7O3/c28-19-4-1-5-20(29)26(19)36-24(37)9-7-22(33-36)27(38)32-21-6-8-23-18(13-31-35(23)17-10-12-39-15-17)25(21)34-11-2-3-16(30)14-34/h1,4-9,13,16-17H,2-3,10-12,14-15,30H2,(H,32,38)/t16-,17+/m1/s1
InChIKeyKCSHZOOBKMLNKM-SJORKVTESA-N
MW535.56 g/mol
LogP3.00
Rot. Bonds5

About N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988404) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988404
Molecular FormulaC27H27F2N7O3
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESN[C@@H]1CCCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@H]2CCOC2)C1
InChIInChI=1S/C27H27F2N7O3/c28-19-4-1-5-20(29)26(19)36-24(37)9-7-22(33-36)27(38)32-21-6-8-23-18(13-31-35(23)17-10-12-39-15-17)25(21)34-11-2-3-16(30)14-34/h1,4-9,13,16-17H,2-3,10-12,14-15,30H2,(H,32,38)/t16-,17+/m1/s1
InChIKeyKCSHZOOBKMLNKM-SJORKVTESA-N
XLogP3.00
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988404) is N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is N[C@@H]1CCCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@H]2CCOC2)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is KCSHZOOBKMLNKM-SJORKVTESA-N. The full InChI is InChI=1S/C27H27F2N7O3/c28-19-4-1-5-20(29)26(19)36-24(37)9-7-22(33-36)27(38)32-21-6-8-23-18(13-31-35(23)17-10-12-39-15-17)25(21)34-11-2-3-16(30)14-34/h1,4-9,13,16-17H,2-3,10-12,14-15,30H2,(H,32,38)/t16-,17+/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-1-[(3S)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).