1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea

C45H41FN6O7S2 — CID 154977488

IUPAC1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)Cc2ccccc2)CCC3)cc(C2Cc3c(F)cc(-c4ccncc4)c(NC(=O)NS(=O)(=O)Cc4ccccc4)c3C2)n1
InChIInChI=1S/C45H41FN6O7S2/c1-59-41-24-32(35-16-15-30-13-8-14-34(30)42(35)49-44(53)51-60(55,56)26-28-9-4-2-5-10-28)23-40(48-41)33-21-37-38(22-33)43(36(25-39(37)46)31-17-19-47-20-18-31)50-45(54)52-61(57,58)27-29-11-6-3-7-12-29/h2-7,9-12,15-20,23-25,33H,8,13-14,21-22,26-27H2,1H3,(H2,49,51,53)(H2,50,52,54)
InChIKeyRICZHVYHEYVNLN-UHFFFAOYSA-N
MW860.99 g/mol
LogP7.63
Rot. Bonds12

About 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea

1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 154977488) has the molecular formula C45H41FN6O7S2 and a molecular weight of 860.99 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID154977488
Molecular FormulaC45H41FN6O7S2
Molecular Weight860.99 g/mol
Exact Mass860.25
IUPAC Name1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)Cc2ccccc2)CCC3)cc(C2Cc3c(F)cc(-c4ccncc4)c(NC(=O)NS(=O)(=O)Cc4ccccc4)c3C2)n1
InChIInChI=1S/C45H41FN6O7S2/c1-59-41-24-32(35-16-15-30-13-8-14-34(30)42(35)49-44(53)51-60(55,56)26-28-9-4-2-5-10-28)23-40(48-41)33-21-37-38(22-33)43(36(25-39(37)46)31-17-19-47-20-18-31)50-45(54)52-61(57,58)27-29-11-6-3-7-12-29/h2-7,9-12,15-20,23-25,33H,8,13-14,21-22,26-27H2,1H3,(H2,49,51,53)(H2,50,52,54)
InChIKeyRICZHVYHEYVNLN-UHFFFAOYSA-N
XLogP7.63
TPSA185.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.99
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea (CID 154977488) is 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)Cc2ccccc2)CCC3)cc(C2Cc3c(F)cc(-c4ccncc4)c(NC(=O)NS(=O)(=O)Cc4ccccc4)c3C2)n1.
What is the InChIKey of 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is RICZHVYHEYVNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41FN6O7S2/c1-59-41-24-32(35-16-15-30-13-8-14-34(30)42(35)49-44(53)51-60(55,56)26-28-9-4-2-5-10-28)23-40(48-41)33-21-37-38(22-33)43(36(25-39(37)46)31-17-19-47-20-18-31)50-45(54)52-61(57,58)27-29-11-6-3-7-12-29/h2-7,9-12,15-20,23-25,33H,8,13-14,21-22,26-27H2,1H3,(H2,49,51,53)(H2,50,52,54).
What are the key properties of 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea?
1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 860.99 g/mol, XLogP of 7.63, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-[2-[4-[4-(benzylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 154977488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).