N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide

C25H26F2N4O2 — CID 155883509

IUPACN-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1F
InChIInChI=1S/C25H26F2N4O2/c1-14(2)25(33)29-13-17-8-9-18(26)22(23(17)27)24-30-20(11-21(32)31-24)19-10-7-16(12-28-19)6-5-15-3-4-15/h7-10,12,14-15,20,24,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyFTTQEBSRPTUPHF-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.24
Rot. Bonds5

About N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide

N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883509) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
PubChem CID155883509
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC NameN-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1F
InChIInChI=1S/C25H26F2N4O2/c1-14(2)25(33)29-13-17-8-9-18(26)22(23(17)27)24-30-20(11-21(32)31-24)19-10-7-16(12-28-19)6-5-15-3-4-15/h7-10,12,14-15,20,24,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyFTTQEBSRPTUPHF-UHFFFAOYSA-N
XLogP3.24
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23646451
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23647130
(4R)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10529370
4-(3-(2-fluorobenzyl)ureido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16049867
(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204466
2-[3,5-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-(5-pyrrolidin-3-yl-2-pyridinyl)prop-2-ynyl]acetamide
CID 168273572
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-acetamide
CID 10001344
[4-(3-Allylamino-3-phenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10069753
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
CID 10072971
4-fluoro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
CID 10088811
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-prop-2-ynylamino-propionyl)-piperazin-1-yl]-acetonitrile
CID 10318877
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-urea
CID 10341289

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide (CID 155883509) is N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1F.
What is the InChIKey of N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is FTTQEBSRPTUPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-14(2)25(33)29-13-17-8-9-18(26)22(23(17)27)24-30-20(11-21(32)31-24)19-10-7-16(12-28-19)6-5-15-3-4-15/h7-10,12,14-15,20,24,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 452.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).