NCCJMSFUNCRYLY-UHFFFAOYSA-N

Name: NCCJMSFUNCRYLY-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₉H₃₃F₂N₇O₂ — CID 139558225

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one

SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCN(CCO)CC3)n21

InChIInChI=1S/C29H33F2N7O2/c1-17-29(40)35(2)16-24-26(34-28(38(17)24)18-7-9-37(10-8-18)11-12-39)20-5-4-6-23-21(20)13-22(27(30)31)25(33-23)19-14-32-36(3)15-19/h4-6,13-15,17-18,27,39H,7-12,16H2,1-3H3

InChIKeyNCCJMSFUNCRYLY-UHFFFAOYSA-N

MW549.63 g/mol

LogP4.14

Rot. Bonds6

About NCCJMSFUNCRYLY-UHFFFAOYSA-N

NCCJMSFUNCRYLY-UHFFFAOYSA-N (PubChem CID 139558225) has the molecular formula C₂₉H₃₃F₂N₇O₂ and a molecular weight of 549.63 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound Name	NCCJMSFUNCRYLY-UHFFFAOYSA-N
PubChem CID	139558225
Molecular Formula	C₂₉H₃₃F₂N₇O₂
Molecular Weight	549.63 g/mol
Exact Mass	549.27
IUPAC Name	1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILES	CC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCN(CCO)CC3)n21
InChI	InChI=1S/C29H33F2N7O2/c1-17-29(40)35(2)16-24-26(34-28(38(17)24)18-7-9-37(10-8-18)11-12-39)20-5-4-6-23-21(20)13-22(27(30)31)25(33-23)19-14-32-36(3)15-19/h4-6,13-15,17-18,27,39H,7-12,16H2,1-3H3
InChIKey	NCCJMSFUNCRYLY-UHFFFAOYSA-N
XLogP	4.14
TPSA	92.31 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of NCCJMSFUNCRYLY-UHFFFAOYSA-N?

The IUPAC name of NCCJMSFUNCRYLY-UHFFFAOYSA-N (CID 139558225) is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

What is the SMILES notation for NCCJMSFUNCRYLY-UHFFFAOYSA-N?

The canonical SMILES for NCCJMSFUNCRYLY-UHFFFAOYSA-N is CC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCN(CCO)CC3)n21.

What is the InChIKey of NCCJMSFUNCRYLY-UHFFFAOYSA-N?

The InChIKey is NCCJMSFUNCRYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-17-29(40)35(2)16-24-26(34-28(38(17)24)18-7-9-37(10-8-18)11-12-39)20-5-4-6-23-21(20)13-22(27(30)31)25(33-23)19-14-32-36(3)15-19/h4-6,13-15,17-18,27,39H,7-12,16H2,1-3H3.

What are the key properties of NCCJMSFUNCRYLY-UHFFFAOYSA-N?

NCCJMSFUNCRYLY-UHFFFAOYSA-N has a molecular weight of 549.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for NCCJMSFUNCRYLY-UHFFFAOYSA-N is sourced from PubChem (CID 139558225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139558225 — identifiers, structure, computed properties (public domain)

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