(3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide

C24H21F3N6O3 — CID 176510563

IUPAC(3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide
SMILESCc1cncc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3CC[C@@H](C(N)=O)C3)n(CC#N)c2=O)c1
InChIInChI=1S/C24H21F3N6O3/c1-13-6-16(11-30-10-13)33-23(35)17(7-14-8-18(25)20(27)19(26)9-14)22(32(5-3-28)24(33)36)31-4-2-15(12-31)21(29)34/h6,8-11,15H,2,4-5,7,12H2,1H3,(H2,29,34)/t15-/m1/s1
InChIKeyKHMVQEZAISOTNA-OAHLLOKOSA-N
MW498.47 g/mol
LogP1.55
Rot. Bonds6

About (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide

(3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 176510563) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide
PubChem CID176510563
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name(3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide
SMILESCc1cncc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3CC[C@@H](C(N)=O)C3)n(CC#N)c2=O)c1
InChIInChI=1S/C24H21F3N6O3/c1-13-6-16(11-30-10-13)33-23(35)17(7-14-8-18(25)20(27)19(26)9-14)22(32(5-3-28)24(33)36)31-4-2-15(12-31)21(29)34/h6,8-11,15H,2,4-5,7,12H2,1H3,(H2,29,34)/t15-/m1/s1
InChIKeyKHMVQEZAISOTNA-OAHLLOKOSA-N
XLogP1.55
TPSA127.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide (CID 176510563) is (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide is Cc1cncc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3CC[C@@H](C(N)=O)C3)n(CC#N)c2=O)c1.
What is the InChIKey of (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is KHMVQEZAISOTNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-13-6-16(11-30-10-13)33-23(35)17(7-14-8-18(25)20(27)19(26)9-14)22(32(5-3-28)24(33)36)31-4-2-15(12-31)21(29)34/h6,8-11,15H,2,4-5,7,12H2,1H3,(H2,29,34)/t15-/m1/s1.
What are the key properties of (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide?
(3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 498.47 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(cyanomethyl)-1-(5-methyl-3-pyridinyl)-2,6-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 176510563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).