N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H18FN5OS — CID 118139266

IUPACN-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ncc(-c2ccnc3[nH]ncc23)cc1F)c1cc2c(s1)CCCC2
InChIInChI=1S/C21H18FN5OS/c22-16-7-13(14-5-6-23-20-15(14)10-26-27-20)9-24-17(16)11-25-21(28)19-8-12-3-1-2-4-18(12)29-19/h5-10H,1-4,11H2,(H,25,28)(H,23,26,27)
InChIKeyYNWOISZJZQIPOH-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.03
Rot. Bonds4

About N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 118139266) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID118139266
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC NameN-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ncc(-c2ccnc3[nH]ncc23)cc1F)c1cc2c(s1)CCCC2
InChIInChI=1S/C21H18FN5OS/c22-16-7-13(14-5-6-23-20-15(14)10-26-27-20)9-24-17(16)11-25-21(28)19-8-12-3-1-2-4-18(12)29-19/h5-10H,1-4,11H2,(H,25,28)(H,23,26,27)
InChIKeyYNWOISZJZQIPOH-UHFFFAOYSA-N
XLogP4.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 118139266) is N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NCc1ncc(-c2ccnc3[nH]ncc23)cc1F)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YNWOISZJZQIPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c22-16-7-13(14-5-6-23-20-15(14)10-26-27-20)9-24-17(16)11-25-21(28)19-8-12-3-1-2-4-18(12)29-19/h5-10H,1-4,11H2,(H,25,28)(H,23,26,27).
What are the key properties of N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118139266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).