N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide

C29H37F2N7O4S — CID 16665675

About N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 16665675) has the molecular formula C29H37F2N7O4S and a molecular weight of 617.72 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 16665675
• Molecular Formula: C29H37F2N7O4S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.26
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COC[C@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C
• InChI: InChI=1S/C29H37F2N7O4S/c1-18(17-42-5)32-25-15-21(37-10-8-36(4)9-11-37)6-7-23(25)28(39)33-27-24-16-38(29(2,3)26(24)34-35-27)43(40,41)22-13-19(30)12-20(31)14-22/h6-7,12-15,18,32H,8-11,16-17H2,1-5H3,(H2,33,34,35,39)/t18-/m0/s1
• InChIKey: QAUROFGHWNDITH-SFHVURJKSA-N
• XLogP: 3.58
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 16665675) is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide is COC[C@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is QAUROFGHWNDITH-SFHVURJKSA-N. The full InChI is InChI=1S/C29H37F2N7O4S/c1-18(17-42-5)32-25-15-21(37-10-8-36(4)9-11-37)6-7-23(25)28(39)33-27-24-16-38(29(2,3)26(24)34-35-27)43(40,41)22-13-19(30)12-20(31)14-22/h6-7,12-15,18,32H,8-11,16-17H2,1-5H3,(H2,33,34,35,39)/t18-/m0/s1.

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 617.72 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 16665675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).