RFKBDJGYQAVSII-MRXNPFEDSA-N

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

C₂₆H₂₉Cl₂F₃N₄O₃S — CID 122505122

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

IUPAC8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one

SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)cc2c1=O

InChIInChI=1S/C26H29Cl2F3N4O3S/c1-4-39(37,38)22-6-5-18(27)9-17(22)13-35-15-32-24-19(25(35)36)10-21(26(29,30)31)20(23(24)28)14-34-8-7-16(12-34)11-33(2)3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/t16-/m1/s1

InChIKeyRFKBDJGYQAVSII-MRXNPFEDSA-N

MW605.51 g/mol

LogP4.95

Rot. Bonds8

About RFKBDJGYQAVSII-MRXNPFEDSA-N

RFKBDJGYQAVSII-MRXNPFEDSA-N (PubChem CID 122505122) has the molecular formula C₂₆H₂₉Cl₂F₃N₄O₃S and a molecular weight of 605.51 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name	RFKBDJGYQAVSII-MRXNPFEDSA-N
PubChem CID	122505122
Molecular Formula	C₂₆H₂₉Cl₂F₃N₄O₃S
Molecular Weight	605.51 g/mol
Exact Mass	604.13
IUPAC Name	8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILES	CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)cc2c1=O
InChI	InChI=1S/C26H29Cl2F3N4O3S/c1-4-39(37,38)22-6-5-18(27)9-17(22)13-35-15-32-24-19(25(35)36)10-21(26(29,30)31)20(23(24)28)14-34-8-7-16(12-34)11-33(2)3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/t16-/m1/s1
InChIKey	RFKBDJGYQAVSII-MRXNPFEDSA-N
XLogP	4.95
TPSA	75.51 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of RFKBDJGYQAVSII-MRXNPFEDSA-N?

The IUPAC name of RFKBDJGYQAVSII-MRXNPFEDSA-N (CID 122505122) is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one.

What is the SMILES notation for RFKBDJGYQAVSII-MRXNPFEDSA-N?

The canonical SMILES for RFKBDJGYQAVSII-MRXNPFEDSA-N is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@H](CN(C)C)C3)c(C(F)(F)F)cc2c1=O.

What is the InChIKey of RFKBDJGYQAVSII-MRXNPFEDSA-N?

The InChIKey is RFKBDJGYQAVSII-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O3S/c1-4-39(37,38)22-6-5-18(27)9-17(22)13-35-15-32-24-19(25(35)36)10-21(26(29,30)31)20(23(24)28)14-34-8-7-16(12-34)11-33(2)3/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/t16-/m1/s1.

What are the key properties of RFKBDJGYQAVSII-MRXNPFEDSA-N?

RFKBDJGYQAVSII-MRXNPFEDSA-N has a molecular weight of 605.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for RFKBDJGYQAVSII-MRXNPFEDSA-N is sourced from PubChem (CID 122505122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122505122 — identifiers, structure, computed properties (public domain)

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