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

C29H31F2N7O4S — CID 66736113

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)n2)CC1
InChIInChI=1S/C29H31F2N7O4S/c1-37-8-10-38(11-9-37)26-5-3-23(27(33-26)32-20-6-12-42-13-7-20)29(39)34-28-24-17-21(2-4-25(24)35-36-28)43(40,41)22-15-18(30)14-19(31)16-22/h2-5,14-17,20H,6-13H2,1H3,(H,32,33)(H2,34,35,36,39)
InChIKeyITNJHDKOIZKZAU-UHFFFAOYSA-N
MW611.68 g/mol
LogP3.66
Rot. Bonds7

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 66736113) has the molecular formula C29H31F2N7O4S and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID66736113
Molecular FormulaC29H31F2N7O4S
Molecular Weight611.68 g/mol
Exact Mass611.21
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)n2)CC1
InChIInChI=1S/C29H31F2N7O4S/c1-37-8-10-38(11-9-37)26-5-3-23(27(33-26)32-20-6-12-42-13-7-20)29(39)34-28-24-17-21(2-4-25(24)35-36-28)43(40,41)22-15-18(30)14-19(31)16-22/h2-5,14-17,20H,6-13H2,1H3,(H,32,33)(H2,34,35,36,39)
InChIKeyITNJHDKOIZKZAU-UHFFFAOYSA-N
XLogP3.66
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-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)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide (CID 66736113) is N-[5-(3,5-difluorophenyl)sulfonyl-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)sulfonyl-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)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)n2)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is ITNJHDKOIZKZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O4S/c1-37-8-10-38(11-9-37)26-5-3-23(27(33-26)32-20-6-12-42-13-7-20)29(39)34-28-24-17-21(2-4-25(24)35-36-28)43(40,41)22-15-18(30)14-19(31)16-22/h2-5,14-17,20H,6-13H2,1H3,(H,32,33)(H2,34,35,36,39).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 611.68 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 66736113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).