(2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

C25H20ClF3N8O4 — CID 118961081

IUPAC(2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(Cl)c(C(F)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H20ClF3N8O4/c1-12-7-15(34-41-12)10-36-23(39)19-21(35(3)24(36)40)31-11-37(19)13(2)22(38)33-18-6-4-5-17(32-18)14-8-16(25(27,28)29)20(26)30-9-14/h4-9,11,13H,10H2,1-3H3,(H,32,33,38)/t13-/m0/s1
InChIKeySQIWWIMCDCSDHP-ZDUSSCGKSA-N
MW588.93 g/mol
LogP3.57
Rot. Bonds6

About (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

(2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (PubChem CID 118961081) has the molecular formula C25H20ClF3N8O4 and a molecular weight of 588.93 g/mol. Its IUPAC name is (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
PubChem CID118961081
Molecular FormulaC25H20ClF3N8O4
Molecular Weight588.93 g/mol
Exact Mass588.12
IUPAC Name(2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(Cl)c(C(F)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H20ClF3N8O4/c1-12-7-15(34-41-12)10-36-23(39)19-21(35(3)24(36)40)31-11-37(19)13(2)22(38)33-18-6-4-5-17(32-18)14-8-16(25(27,28)29)20(26)30-9-14/h4-9,11,13H,10H2,1-3H3,(H,32,33,38)/t13-/m0/s1
InChIKeySQIWWIMCDCSDHP-ZDUSSCGKSA-N
XLogP3.57
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (CID 118961081) is (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4cnc(Cl)c(C(F)(F)F)c4)n3)n(C)c2=O)no1.
What is the InChIKey of (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is SQIWWIMCDCSDHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H20ClF3N8O4/c1-12-7-15(34-41-12)10-36-23(39)19-21(35(3)24(36)40)31-11-37(19)13(2)22(38)33-18-6-4-5-17(32-18)14-8-16(25(27,28)29)20(26)30-9-14/h4-9,11,13H,10H2,1-3H3,(H,32,33,38)/t13-/m0/s1.
What are the key properties of (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 588.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 118961081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).