6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide

C23H18ClFN4O4 — CID 51002001

IUPAC6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(Cl)ccc(OCc4ccc5c(c4)CCO5)c3F)cc12
InChIInChI=1S/C23H18ClFN4O4/c1-31-23-15-9-14(10-26-21(15)28-29-23)27-22(30)19-16(24)3-5-18(20(19)25)33-11-12-2-4-17-13(8-12)6-7-32-17/h2-5,8-10H,6-7,11H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyRPMBQTPKORCJTL-UHFFFAOYSA-N
MW468.87 g/mol
LogP4.53
Rot. Bonds6

About 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide

6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide (PubChem CID 51002001) has the molecular formula C23H18ClFN4O4 and a molecular weight of 468.87 g/mol. Its IUPAC name is 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
PubChem CID51002001
Molecular FormulaC23H18ClFN4O4
Molecular Weight468.87 g/mol
Exact Mass468.10
IUPAC Name6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(Cl)ccc(OCc4ccc5c(c4)CCO5)c3F)cc12
InChIInChI=1S/C23H18ClFN4O4/c1-31-23-15-9-14(10-26-21(15)28-29-23)27-22(30)19-16(24)3-5-18(20(19)25)33-11-12-2-4-17-13(8-12)6-7-32-17/h2-5,8-10H,6-7,11H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyRPMBQTPKORCJTL-UHFFFAOYSA-N
XLogP4.53
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The IUPAC name of 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide (CID 51002001) is 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The canonical SMILES for 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide is COc1n[nH]c2ncc(NC(=O)c3c(Cl)ccc(OCc4ccc5c(c4)CCO5)c3F)cc12.
What is the InChIKey of 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The InChIKey is RPMBQTPKORCJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O4/c1-31-23-15-9-14(10-26-21(15)28-29-23)27-22(30)19-16(24)3-5-18(20(19)25)33-11-12-2-4-17-13(8-12)6-7-32-17/h2-5,8-10H,6-7,11H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide has a molecular weight of 468.87 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 51002001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).