DKRMCMGRIXNYEX-ULCKYHQRSA-N

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

C₃₂H₃₄F₃N₇O — CID 155324578

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

IUPAC3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)nc4C4CC4)C3=O)c2)CC(C#N)C1

InChIInChI=1S/C32H34F3N7O/c1-40-19-37-39-28(40)14-31(12-20(13-31)15-36)22-4-2-6-25(10-22)42-18-27-26(30(42)43)11-24(38-29(27)21-7-8-21)17-41-9-3-5-23(16-41)32(33,34)35/h2,4,6,10-11,19-21,23H,3,5,7-9,12-14,16-18H2,1H3/t20?,23-,31?/m0/s1

InChIKeyDKRMCMGRIXNYEX-ZITBFLLYSA-N

MW589.67 g/mol

LogP5.44

Rot. Bonds7

About DKRMCMGRIXNYEX-ULCKYHQRSA-N

DKRMCMGRIXNYEX-ULCKYHQRSA-N (PubChem CID 155324578) has the molecular formula C₃₂H₃₄F₃N₇O and a molecular weight of 589.67 g/mol. Its IUPAC name is 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name	DKRMCMGRIXNYEX-ULCKYHQRSA-N
PubChem CID	155324578
Molecular Formula	C₃₂H₃₄F₃N₇O
Molecular Weight	589.67 g/mol
Exact Mass	589.28
IUPAC Name	3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILES	Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)nc4C4CC4)C3=O)c2)CC(C#N)C1
InChI	InChI=1S/C32H34F3N7O/c1-40-19-37-39-28(40)14-31(12-20(13-31)15-36)22-4-2-6-25(10-22)42-18-27-26(30(42)43)11-24(38-29(27)21-7-8-21)17-41-9-3-5-23(16-41)32(33,34)35/h2,4,6,10-11,19-21,23H,3,5,7-9,12-14,16-18H2,1H3/t20?,23-,31?/m0/s1
InChIKey	DKRMCMGRIXNYEX-ZITBFLLYSA-N
XLogP	5.44
TPSA	90.94 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of DKRMCMGRIXNYEX-ULCKYHQRSA-N?

The IUPAC name of DKRMCMGRIXNYEX-ULCKYHQRSA-N (CID 155324578) is 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for DKRMCMGRIXNYEX-ULCKYHQRSA-N?

The canonical SMILES for DKRMCMGRIXNYEX-ULCKYHQRSA-N is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)nc4C4CC4)C3=O)c2)CC(C#N)C1.

What is the InChIKey of DKRMCMGRIXNYEX-ULCKYHQRSA-N?

The InChIKey is DKRMCMGRIXNYEX-ZITBFLLYSA-N. The full InChI is InChI=1S/C32H34F3N7O/c1-40-19-37-39-28(40)14-31(12-20(13-31)15-36)22-4-2-6-25(10-22)42-18-27-26(30(42)43)11-24(38-29(27)21-7-8-21)17-41-9-3-5-23(16-41)32(33,34)35/h2,4,6,10-11,19-21,23H,3,5,7-9,12-14,16-18H2,1H3/t20?,23-,31?/m0/s1.

What are the key properties of DKRMCMGRIXNYEX-ULCKYHQRSA-N?

DKRMCMGRIXNYEX-ULCKYHQRSA-N has a molecular weight of 589.67 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for DKRMCMGRIXNYEX-ULCKYHQRSA-N is sourced from PubChem (CID 155324578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155324578 — identifiers, structure, computed properties (public domain)

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