2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

C29H28FN7O2 — CID 172532113

IUPAC2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2ccc(CCCO)cc12)[C@@H]1CCCNC1
InChIInChI=1S/C29H28FN7O2/c30-25-17-21(37-28-26(34-35-37)6-2-13-32-28)9-10-23(25)29(39)36(22-5-1-12-31-18-22)27-24-16-19(4-3-15-38)7-8-20(24)11-14-33-27/h2,6-11,13-14,16-17,22,31,38H,1,3-5,12,15,18H2/t22-/m1/s1
InChIKeyMDUPDXOUANOMAS-JOCHJYFZSA-N
MW525.59 g/mol
LogP3.83
Rot. Bonds7

About 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (PubChem CID 172532113) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
PubChem CID172532113
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2ccc(CCCO)cc12)[C@@H]1CCCNC1
InChIInChI=1S/C29H28FN7O2/c30-25-17-21(37-28-26(34-35-37)6-2-13-32-28)9-10-23(25)29(39)36(22-5-1-12-31-18-22)27-24-16-19(4-3-15-38)7-8-20(24)11-14-33-27/h2,6-11,13-14,16-17,22,31,38H,1,3-5,12,15,18H2/t22-/m1/s1
InChIKeyMDUPDXOUANOMAS-JOCHJYFZSA-N
XLogP3.83
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The IUPAC name of 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (CID 172532113) is 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The canonical SMILES for 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is O=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2ccc(CCCO)cc12)[C@@H]1CCCNC1.
What is the InChIKey of 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The InChIKey is MDUPDXOUANOMAS-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28FN7O2/c30-25-17-21(37-28-26(34-35-37)6-2-13-32-28)9-10-23(25)29(39)36(22-5-1-12-31-18-22)27-24-16-19(4-3-15-38)7-8-20(24)11-14-33-27/h2,6-11,13-14,16-17,22,31,38H,1,3-5,12,15,18H2/t22-/m1/s1.
What are the key properties of 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide has a molecular weight of 525.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[7-(3-hydroxypropyl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 172532113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).