N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide

C30H36F2N6O3S — CID 59437057

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide
SMILESCC(C)CNc1cc(N(C)CCCN(C)C)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C30H36F2N6O3S/c1-19(2)18-33-28-16-22(38(5)12-6-11-37(3)4)7-9-25(28)30(39)34-29-26-17-23(8-10-27(26)35-36-29)42(40,41)24-14-20(31)13-21(32)15-24/h7-10,13-17,19,33H,6,11-12,18H2,1-5H3,(H2,34,35,36,39)
InChIKeyMFIOYGRXTGTETP-UHFFFAOYSA-N
MW598.72 g/mol
LogP5.38
Rot. Bonds12

About N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide (PubChem CID 59437057) has the molecular formula C30H36F2N6O3S and a molecular weight of 598.72 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide
PubChem CID59437057
Molecular FormulaC30H36F2N6O3S
Molecular Weight598.72 g/mol
Exact Mass598.25
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide
SMILESCC(C)CNc1cc(N(C)CCCN(C)C)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
InChIInChI=1S/C30H36F2N6O3S/c1-19(2)18-33-28-16-22(38(5)12-6-11-37(3)4)7-9-25(28)30(39)34-29-26-17-23(8-10-27(26)35-36-29)42(40,41)24-14-20(31)13-21(32)15-24/h7-10,13-17,19,33H,6,11-12,18H2,1-5H3,(H2,34,35,36,39)
InChIKeyMFIOYGRXTGTETP-UHFFFAOYSA-N
XLogP5.38
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25174241
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 16665788
N-[3-[(3-acetamido-1H-indazol-6-yl)sulfanyl]phenyl]-3-fluorobenzamide
CID 177641113
N-[4-[(3-acetamido-1H-indazol-6-yl)sulfanyl]phenyl]-2-fluoro-5-methylbenzamide
CID 177644310
N-[3-[(3-acetamido-1H-indazol-5-yl)sulfanyl]phenyl]-2-fluoro-5-methylbenzamide
CID 177644568
N-[3-[(3-acetamido-1H-indazol-6-yl)sulfanyl]phenyl]-2,4-difluorobenzamide
CID 177645185
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
CID 16665562
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 16665787
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 16665789
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide
CID 16665862
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide
CID 16665866
4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide
CID 16665945

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide (CID 59437057) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide is CC(C)CNc1cc(N(C)CCCN(C)C)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide?
The InChIKey is MFIOYGRXTGTETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O3S/c1-19(2)18-33-28-16-22(38(5)12-6-11-37(3)4)7-9-25(28)30(39)34-29-26-17-23(8-10-27(26)35-36-29)42(40,41)24-14-20(31)13-21(32)15-24/h7-10,13-17,19,33H,6,11-12,18H2,1-5H3,(H2,34,35,36,39).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide has a molecular weight of 598.72 g/mol, XLogP of 5.38, 12 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)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(2-methylpropylamino)benzamide is sourced from PubChem (CID 59437057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).