(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide

C20H20F4N6O2 — CID 71064678

IUPAC(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CC=CN1c1nc(C2C=C(C(=O)N3CC=CC3)NC2)ncc1F
InChIInChI=1S/C20H20F4N6O2/c21-13-10-26-16(12-8-14(25-9-12)19(32)29-5-1-2-6-29)28-17(13)30-7-3-4-15(30)18(31)27-11-20(22,23)24/h1-3,7-8,10,12,15,25H,4-6,9,11H2,(H,27,31)/t12?,15-/m1/s1
InChIKeyANESBKRRSWGQSP-WPZCJLIBSA-N
MW452.41 g/mol
LogP1.36
Rot. Bonds5

About (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide

(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide (PubChem CID 71064678) has the molecular formula C20H20F4N6O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide
PubChem CID71064678
Molecular FormulaC20H20F4N6O2
Molecular Weight452.41 g/mol
Exact Mass452.16
IUPAC Name(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CC=CN1c1nc(C2C=C(C(=O)N3CC=CC3)NC2)ncc1F
InChIInChI=1S/C20H20F4N6O2/c21-13-10-26-16(12-8-14(25-9-12)19(32)29-5-1-2-6-29)28-17(13)30-7-3-4-15(30)18(31)27-11-20(22,23)24/h1-3,7-8,10,12,15,25H,4-6,9,11H2,(H,27,31)/t12?,15-/m1/s1
InChIKeyANESBKRRSWGQSP-WPZCJLIBSA-N
XLogP1.36
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide (CID 71064678) is (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CC=CN1c1nc(C2C=C(C(=O)N3CC=CC3)NC2)ncc1F.
What is the InChIKey of (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is ANESBKRRSWGQSP-WPZCJLIBSA-N. The full InChI is InChI=1S/C20H20F4N6O2/c21-13-10-26-16(12-8-14(25-9-12)19(32)29-5-1-2-6-29)28-17(13)30-7-3-4-15(30)18(31)27-11-20(22,23)24/h1-3,7-8,10,12,15,25H,4-6,9,11H2,(H,27,31)/t12?,15-/m1/s1.
What are the key properties of (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide?
(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 71064678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).