3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate

C19H15Cl2FN5O4S- — CID 134610572

IUPAC3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
SMILESO=C(Nc1cnc(NCCCS(=O)[O-])nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C19H16Cl2FN5O4S/c20-12-2-3-13(21)16(22)15(12)17(28)10-6-14(24-7-10)18(29)27-11-8-25-19(26-9-11)23-4-1-5-32(30)31/h2-3,6-9,24H,1,4-5H2,(H,27,29)(H,30,31)(H,23,25,26)/p-1
InChIKeyMLIIKZYCEMGJKF-UHFFFAOYSA-M
MW499.33 g/mol
LogP3.41
Rot. Bonds9

About 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate

3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate (PubChem CID 134610572) has the molecular formula C19H15Cl2FN5O4S- and a molecular weight of 499.33 g/mol. Its IUPAC name is 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate.

Molecular Properties

Compound Name3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
PubChem CID134610572
Molecular FormulaC19H15Cl2FN5O4S-
Molecular Weight499.33 g/mol
Exact Mass498.02
IUPAC Name3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
SMILESO=C(Nc1cnc(NCCCS(=O)[O-])nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C19H16Cl2FN5O4S/c20-12-2-3-13(21)16(22)15(12)17(28)10-6-14(24-7-10)18(29)27-11-8-25-19(26-9-11)23-4-1-5-32(30)31/h2-3,6-9,24H,1,4-5H2,(H,27,29)(H,30,31)(H,23,25,26)/p-1
InChIKeyMLIIKZYCEMGJKF-UHFFFAOYSA-M
XLogP3.41
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.33
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610650
4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118959017
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone
CID 161376403
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 145044251
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(oxetan-3-yloxy)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 118958994
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118959050
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610326
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610379
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 134610530
4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 134610371
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane
CID 157378975
1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone
CID 149118894

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate?
The IUPAC name of 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate (CID 134610572) is 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate.
What is the SMILES notation for 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate?
The canonical SMILES for 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate is O=C(Nc1cnc(NCCCS(=O)[O-])nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate?
The InChIKey is MLIIKZYCEMGJKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16Cl2FN5O4S/c20-12-2-3-13(21)16(22)15(12)17(28)10-6-14(24-7-10)18(29)27-11-8-25-19(26-9-11)23-4-1-5-32(30)31/h2-3,6-9,24H,1,4-5H2,(H,27,29)(H,30,31)(H,23,25,26)/p-1.
What are the key properties of 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate?
3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate has a molecular weight of 499.33 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate is sourced from PubChem (CID 134610572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).