N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide

C30H33F2N7O2 — CID 59577367

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)n2)CC1
InChIInChI=1S/C30H33F2N7O2/c1-38-8-10-39(11-9-38)27-5-3-24(28(34-27)33-23-6-12-41-13-7-23)30(40)35-29-25-17-19(2-4-26(25)36-37-29)14-20-15-21(31)18-22(32)16-20/h2-5,15-18,23H,6-14H2,1H3,(H,33,34)(H2,35,36,37,40)
InChIKeyFPAFLEWZTSODSG-UHFFFAOYSA-N
MW561.64 g/mol
LogP4.42
Rot. Bonds7

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 59577367) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID59577367
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)n2)CC1
InChIInChI=1S/C30H33F2N7O2/c1-38-8-10-39(11-9-38)27-5-3-24(28(34-27)33-23-6-12-41-13-7-23)30(40)35-29-25-17-19(2-4-26(25)36-37-29)14-20-15-21(31)18-22(32)16-20/h2-5,15-18,23H,6-14H2,1H3,(H,33,34)(H2,35,36,37,40)
InChIKeyFPAFLEWZTSODSG-UHFFFAOYSA-N
XLogP4.42
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide (CID 59577367) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)n2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is FPAFLEWZTSODSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-38-8-10-39(11-9-38)27-5-3-24(28(34-27)33-23-6-12-41-13-7-23)30(40)35-29-25-17-19(2-4-26(25)36-37-29)14-20-15-21(31)18-22(32)16-20/h2-5,15-18,23H,6-14H2,1H3,(H,33,34)(H2,35,36,37,40).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 59577367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).