1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea

C22H24ClN5O3S — CID 142529171

IUPAC1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea
SMILESCOc1cc(-c2cc(Cl)c3c(c2NC(=O)NS(=O)c2ccn(C(C)C)n2)CCC3)ccn1
InChIInChI=1S/C22H24ClN5O3S/c1-13(2)28-10-8-20(26-28)32(30)27-22(29)25-21-16-6-4-5-15(16)18(23)12-17(21)14-7-9-24-19(11-14)31-3/h7-13H,4-6H2,1-3H3,(H2,25,27,29)
InChIKeyFRRMHRUMTDIMQS-UHFFFAOYSA-N
MW473.99 g/mol
LogP4.52
Rot. Bonds6

About 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea

1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea (PubChem CID 142529171) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea
PubChem CID142529171
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea
SMILESCOc1cc(-c2cc(Cl)c3c(c2NC(=O)NS(=O)c2ccn(C(C)C)n2)CCC3)ccn1
InChIInChI=1S/C22H24ClN5O3S/c1-13(2)28-10-8-20(26-28)32(30)27-22(29)25-21-16-6-4-5-15(16)18(23)12-17(21)14-7-9-24-19(11-14)31-3/h7-13H,4-6H2,1-3H3,(H2,25,27,29)
InChIKeyFRRMHRUMTDIMQS-UHFFFAOYSA-N
XLogP4.52
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea?
The IUPAC name of 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea (CID 142529171) is 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea.
What is the SMILES notation for 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea?
The canonical SMILES for 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea is COc1cc(-c2cc(Cl)c3c(c2NC(=O)NS(=O)c2ccn(C(C)C)n2)CCC3)ccn1.
What is the InChIKey of 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea?
The InChIKey is FRRMHRUMTDIMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-13(2)28-10-8-20(26-28)32(30)27-22(29)25-21-16-6-4-5-15(16)18(23)12-17(21)14-7-9-24-19(11-14)31-3/h7-13H,4-6H2,1-3H3,(H2,25,27,29).
What are the key properties of 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea?
1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea has a molecular weight of 473.99 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea is sourced from PubChem (CID 142529171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).