N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide

C31H30Cl2N6O5S — CID 146648049

IUPACN-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide
SMILESCOc1cc(-c2cc(Cl)cc3[nH]ncc23)ccc1S(=O)(=O)Cn1ncc2c(C(=O)NCC3CCN(C(C)=O)CC3)cc(Cl)cc21
InChIInChI=1S/C31H30Cl2N6O5S/c1-18(40)38-7-5-19(6-8-38)14-34-31(41)24-11-22(33)13-28-26(24)16-36-39(28)17-45(42,43)30-4-3-20(9-29(30)44-2)23-10-21(32)12-27-25(23)15-35-37-27/h3-4,9-13,15-16,19H,5-8,14,17H2,1-2H3,(H,34,41)(H,35,37)
InChIKeyHPNRAKQJVHLANM-UHFFFAOYSA-N
MW669.59 g/mol
LogP5.31
Rot. Bonds8

About N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide

N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide (PubChem CID 146648049) has the molecular formula C31H30Cl2N6O5S and a molecular weight of 669.59 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide
PubChem CID146648049
Molecular FormulaC31H30Cl2N6O5S
Molecular Weight669.59 g/mol
Exact Mass668.14
IUPAC NameN-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide
SMILESCOc1cc(-c2cc(Cl)cc3[nH]ncc23)ccc1S(=O)(=O)Cn1ncc2c(C(=O)NCC3CCN(C(C)=O)CC3)cc(Cl)cc21
InChIInChI=1S/C31H30Cl2N6O5S/c1-18(40)38-7-5-19(6-8-38)14-34-31(41)24-11-22(33)13-28-26(24)16-36-39(28)17-45(42,43)30-4-3-20(9-29(30)44-2)23-10-21(32)12-27-25(23)15-35-37-27/h3-4,9-13,15-16,19H,5-8,14,17H2,1-2H3,(H,34,41)(H,35,37)
InChIKeyHPNRAKQJVHLANM-UHFFFAOYSA-N
XLogP5.31
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide?
The IUPAC name of N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide (CID 146648049) is N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide.
What is the SMILES notation for N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide?
The canonical SMILES for N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide is COc1cc(-c2cc(Cl)cc3[nH]ncc23)ccc1S(=O)(=O)Cn1ncc2c(C(=O)NCC3CCN(C(C)=O)CC3)cc(Cl)cc21.
What is the InChIKey of N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide?
The InChIKey is HPNRAKQJVHLANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N6O5S/c1-18(40)38-7-5-19(6-8-38)14-34-31(41)24-11-22(33)13-28-26(24)16-36-39(28)17-45(42,43)30-4-3-20(9-29(30)44-2)23-10-21(32)12-27-25(23)15-35-37-27/h3-4,9-13,15-16,19H,5-8,14,17H2,1-2H3,(H,34,41)(H,35,37).
What are the key properties of N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide?
N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide has a molecular weight of 669.59 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpiperidin-4-yl)methyl]-6-chloro-1-[[4-(6-chloro-1H-indazol-4-yl)-2-methoxyphenyl]sulfonylmethyl]indazole-4-carboxamide is sourced from PubChem (CID 146648049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).