JYOJCVUTJQAYNQ-HNNXBMFYSA-N

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

C₂₅H₂₉F₃N₆O₄ — CID 142624163

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

IUPACmethyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

SMILESCOC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(C)nc21

InChIInChI=1S/C25H29F3N6O4/c1-14-8-9-16-17(13-34(20(16)30-14)23(36)37-5)19-18(25(26,27)28)11-29-21(32-19)31-15-7-6-10-33(12-15)22(35)38-24(2,3)4/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H,29,31,32)/t15-/m0/s1

InChIKeyJYOJCVUTJQAYNQ-HNNXBMFYSA-N

MW534.54 g/mol

LogP5.25

Rot. Bonds3

About JYOJCVUTJQAYNQ-HNNXBMFYSA-N

JYOJCVUTJQAYNQ-HNNXBMFYSA-N (PubChem CID 142624163) has the molecular formula C₂₅H₂₉F₃N₆O₄ and a molecular weight of 534.54 g/mol. Its IUPAC name is methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name	JYOJCVUTJQAYNQ-HNNXBMFYSA-N
PubChem CID	142624163
Molecular Formula	C₂₅H₂₉F₃N₆O₄
Molecular Weight	534.54 g/mol
Exact Mass	534.22
IUPAC Name	methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILES	COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(C)nc21
InChI	InChI=1S/C25H29F3N6O4/c1-14-8-9-16-17(13-34(20(16)30-14)23(36)37-5)19-18(25(26,27)28)11-29-21(32-19)31-15-7-6-10-33(12-15)22(35)38-24(2,3)4/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H,29,31,32)/t15-/m0/s1
InChIKey	JYOJCVUTJQAYNQ-HNNXBMFYSA-N
XLogP	5.25
TPSA	111.47 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of JYOJCVUTJQAYNQ-HNNXBMFYSA-N?

The IUPAC name of JYOJCVUTJQAYNQ-HNNXBMFYSA-N (CID 142624163) is methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for JYOJCVUTJQAYNQ-HNNXBMFYSA-N?

The canonical SMILES for JYOJCVUTJQAYNQ-HNNXBMFYSA-N is COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(C)nc21.

What is the InChIKey of JYOJCVUTJQAYNQ-HNNXBMFYSA-N?

The InChIKey is JYOJCVUTJQAYNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29F3N6O4/c1-14-8-9-16-17(13-34(20(16)30-14)23(36)37-5)19-18(25(26,27)28)11-29-21(32-19)31-15-7-6-10-33(12-15)22(35)38-24(2,3)4/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H,29,31,32)/t15-/m0/s1.

What are the key properties of JYOJCVUTJQAYNQ-HNNXBMFYSA-N?

JYOJCVUTJQAYNQ-HNNXBMFYSA-N has a molecular weight of 534.54 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for JYOJCVUTJQAYNQ-HNNXBMFYSA-N is sourced from PubChem (CID 142624163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 142624163 — identifiers, structure, computed properties (public domain)

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