DZDCQPROMFFFQB-UNMCSNQZSA-N

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

C₂₈H₂₉F₃N₆O₄ — CID 121351717

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

IUPAC(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cncc(OC[C@H]2COC(C)(C)O2)c1

InChIInChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(9-17)28(29,30)31)37(20-7-8-36(23)13-20)26(38)34-19-10-21(12-32-11-19)39-14-22-15-40-27(2,3)41-22/h4-6,9-12,20,22H,7-8,13-15H2,1-3H3,(H,34,38)/t20-,22-/m0/s1

InChIKeyDZDCQPROMFFFQB-UNMCSNQZSA-N

MW570.57 g/mol

LogP5.03

Rot. Bonds5

About DZDCQPROMFFFQB-UNMCSNQZSA-N

DZDCQPROMFFFQB-UNMCSNQZSA-N (PubChem CID 121351717) has the molecular formula C₂₈H₂₉F₃N₆O₄ and a molecular weight of 570.57 g/mol. Its IUPAC name is (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name	DZDCQPROMFFFQB-UNMCSNQZSA-N
PubChem CID	121351717
Molecular Formula	C₂₈H₂₉F₃N₆O₄
Molecular Weight	570.57 g/mol
Exact Mass	570.22
IUPAC Name	(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILES	Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cncc(OC[C@H]2COC(C)(C)O2)c1
InChI	InChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(9-17)28(29,30)31)37(20-7-8-36(23)13-20)26(38)34-19-10-21(12-32-11-19)39-14-22-15-40-27(2,3)41-22/h4-6,9-12,20,22H,7-8,13-15H2,1-3H3,(H,34,38)/t20-,22-/m0/s1
InChIKey	DZDCQPROMFFFQB-UNMCSNQZSA-N
XLogP	5.03
TPSA	101.94 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of DZDCQPROMFFFQB-UNMCSNQZSA-N?

The IUPAC name of DZDCQPROMFFFQB-UNMCSNQZSA-N (CID 121351717) is (9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for DZDCQPROMFFFQB-UNMCSNQZSA-N?

The canonical SMILES for DZDCQPROMFFFQB-UNMCSNQZSA-N is Cc1nc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cncc(OC[C@H]2COC(C)(C)O2)c1.

What is the InChIKey of DZDCQPROMFFFQB-UNMCSNQZSA-N?

The InChIKey is DZDCQPROMFFFQB-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-16-23-25(35-24(33-16)17-5-4-6-18(9-17)28(29,30)31)37(20-7-8-36(23)13-20)26(38)34-19-10-21(12-32-11-19)39-14-22-15-40-27(2,3)41-22/h4-6,9-12,20,22H,7-8,13-15H2,1-3H3,(H,34,38)/t20-,22-/m0/s1.

What are the key properties of DZDCQPROMFFFQB-UNMCSNQZSA-N?

DZDCQPROMFFFQB-UNMCSNQZSA-N has a molecular weight of 570.57 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for DZDCQPROMFFFQB-UNMCSNQZSA-N is sourced from PubChem (CID 121351717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 121351717 — identifiers, structure, computed properties (public domain)

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