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

C23H22F6N6O3 — CID 134302811

IUPAC(6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(/C(N)=C/N)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2
InChIInChI=1S/C23H22F6N6O3/c1-9-14(18(36)21(38)34-22(13(31)5-30)7-23(28,29)8-22)12-4-10(24)6-35(12)17(9)20(37)33-11-2-3-32-16(15(11)25)19(26)27/h2-3,5,10,19H,4,6-8,30-31H2,1H3,(H,34,38)(H,32,33,37)/b13-5-/t10-/m1/s1
InChIKeyPNSGQOIKWLJXJB-YNHMVAKQSA-N
MW544.46 g/mol
LogP2.64
Rot. Bonds7

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

(6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302811) has the molecular formula C23H22F6N6O3 and a molecular weight of 544.46 g/mol. Its IUPAC name is (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name(6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134302811
Molecular FormulaC23H22F6N6O3
Molecular Weight544.46 g/mol
Exact Mass544.17
IUPAC Name(6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(/C(N)=C/N)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2
InChIInChI=1S/C23H22F6N6O3/c1-9-14(18(36)21(38)34-22(13(31)5-30)7-23(28,29)8-22)12-4-10(24)6-35(12)17(9)20(37)33-11-2-3-32-16(15(11)25)19(26)27/h2-3,5,10,19H,4,6-8,30-31H2,1H3,(H,34,38)(H,32,33,37)/b13-5-/t10-/m1/s1
InChIKeyPNSGQOIKWLJXJB-YNHMVAKQSA-N
XLogP2.64
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302811) is (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(/C(N)=C/N)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2.
What is the InChIKey of (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is PNSGQOIKWLJXJB-YNHMVAKQSA-N. The full InChI is InChI=1S/C23H22F6N6O3/c1-9-14(18(36)21(38)34-22(13(31)5-30)7-23(28,29)8-22)12-4-10(24)6-35(12)17(9)20(37)33-11-2-3-32-16(15(11)25)19(26)27/h2-3,5,10,19H,4,6-8,30-31H2,1H3,(H,34,38)(H,32,33,37)/b13-5-/t10-/m1/s1.
What are the key properties of (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
(6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 544.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[[1-[(Z)-1,2-diaminoethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).