2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate

C30H35F2N5O6S — CID 58440612

About 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate

2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate (PubChem CID 58440612) has the molecular formula C30H35F2N5O6S and a molecular weight of 631.70 g/mol. Its IUPAC name is 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate
• PubChem CID: 58440612
• Molecular Formula: C30H35F2N5O6S
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.23
• IUPAC Name: 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate
• SMILES: CC(=O)OCCN(C)c1ccc(C(=O)Cc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
• InChI: InChI=1S/C30H35F2N5O6S/c1-19(38)43-12-9-36(2)23-3-4-25(28(16-23)33-22-6-10-42-11-7-22)30(39)17-29-26-18-37(8-5-27(26)34-35-29)44(40,41)24-14-20(31)13-21(32)15-24/h3-4,13-16,22,33H,5-12,17-18H2,1-2H3,(H,34,35)
• InChIKey: GGSCIDZOJZZIGS-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 133.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate?

The IUPAC name of 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate (CID 58440612) is 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate.

What is the SMILES notation for 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate?

The canonical SMILES for 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate is CC(=O)OCCN(C)c1ccc(C(=O)Cc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1.

What is the InChIKey of 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate?

The InChIKey is GGSCIDZOJZZIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O6S/c1-19(38)43-12-9-36(2)23-3-4-25(28(16-23)33-22-6-10-42-11-7-22)30(39)17-29-26-18-37(8-5-27(26)34-35-29)44(40,41)24-14-20(31)13-21(32)15-24/h3-4,13-16,22,33H,5-12,17-18H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate?

2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate has a molecular weight of 631.70 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-N-methyl-3-(oxan-4-ylamino)anilino]ethyl acetate is sourced from PubChem (CID 58440612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).