N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H18F6N4O3 — CID 134586619

IUPACN-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2CC(F)C3)CC(F)(F)C1
InChIInChI=1S/C23H18F6N4O3/c1-3-22(8-23(28,29)9-22)32-21(36)18(34)14-10(2)17(33-7-11(24)6-13(14)33)20(35)31-12-4-5-30-16(15(12)25)19(26)27/h1,4-5,11,19H,6-9H2,2H3,(H,32,36)(H,30,31,35)
InChIKeyDRGAONFNIOHMQY-UHFFFAOYSA-N
MW512.41 g/mol
LogP3.51
Rot. Bonds6

About N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134586619) has the molecular formula C23H18F6N4O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134586619
Molecular FormulaC23H18F6N4O3
Molecular Weight512.41 g/mol
Exact Mass512.13
IUPAC NameN-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2CC(F)C3)CC(F)(F)C1
InChIInChI=1S/C23H18F6N4O3/c1-3-22(8-23(28,29)9-22)32-21(36)18(34)14-10(2)17(33-7-11(24)6-13(14)33)20(35)31-12-4-5-30-16(15(12)25)19(26)27/h1,4-5,11,19H,6-9H2,2H3,(H,32,36)(H,30,31,35)
InChIKeyDRGAONFNIOHMQY-UHFFFAOYSA-N
XLogP3.51
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134586619) is N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2CC(F)C3)CC(F)(F)C1.
What is the InChIKey of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is DRGAONFNIOHMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O3/c1-3-22(8-23(28,29)9-22)32-21(36)18(34)14-10(2)17(33-7-11(24)6-13(14)33)20(35)31-12-4-5-30-16(15(12)25)19(26)27/h1,4-5,11,19H,6-9H2,2H3,(H,32,36)(H,30,31,35).
What are the key properties of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 512.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134586619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).