N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

Name: N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C50H54Cl2F2N10O8S — CID 159539484

IUPACN-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CNC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1Cl

InChIInChI=1S/C27H31ClF2N4O5S.C23H23ClN6O3/c1-15-6-7-17(9-18(15)28)32-23(36)21-16(2)20(19-5-4-8-34(19)21)22(35)24(37)33-26(10-27(29,30)11-26)12-31-25(3)13-40(38,39)14-25;1-12-5-6-14(10-15(12)24)26-21(32)19-13(2)18(16-4-3-9-30(16)19)20(31)22(33)27-23(7-8-23)17-11-25-29-28-17/h6-7,9,31H,4-5,8,10-14H2,1-3H3,(H,32,36)(H,33,37);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)

InChIKeyMEADDXUBELLMPL-UHFFFAOYSA-N

MW1064.01 g/mol

LogP6.26

Rot. Bonds14

About N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 159539484) has the molecular formula C50H54Cl2F2N10O8S and a molecular weight of 1064.01 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name	N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID	159539484
Molecular Formula	C50H54Cl2F2N10O8S
Molecular Weight	1064.01 g/mol
Exact Mass	1062.32
IUPAC Name	N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILES	Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CNC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1Cl
InChI	InChI=1S/C27H31ClF2N4O5S.C23H23ClN6O3/c1-15-6-7-17(9-18(15)28)32-23(36)21-16(2)20(19-5-4-8-34(19)21)22(35)24(37)33-26(10-27(29,30)11-26)12-31-25(3)13-40(38,39)14-25;1-12-5-6-14(10-15(12)24)26-21(32)19-13(2)18(16-4-3-9-30(16)19)20(31)22(33)27-23(7-8-23)17-11-25-29-28-17/h6-7,9,31H,4-5,8,10-14H2,1-3H3,(H,32,36)(H,33,37);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)
InChIKey	MEADDXUBELLMPL-UHFFFAOYSA-N
XLogP	6.26
TPSA	248.14 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	14
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1064.01
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 159539484) is N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(CNC4(C)CS(=O)(=O)C4)CC(F)(F)C3)c3n2CCC3)cc1Cl.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is MEADDXUBELLMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N4O5S.C23H23ClN6O3/c1-15-6-7-17(9-18(15)28)32-23(36)21-16(2)20(19-5-4-8-34(19)21)22(35)24(37)33-26(10-27(29,30)11-26)12-31-25(3)13-40(38,39)14-25;1-12-5-6-14(10-15(12)24)26-21(32)19-13(2)18(16-4-3-9-30(16)19)20(31)22(33)27-23(7-8-23)17-11-25-29-28-17/h6-7,9,31H,4-5,8,10-14H2,1-3H3,(H,32,36)(H,33,37);5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29).

What are the key properties of N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-[[(3-methyl-1,1-dioxothietan-3-yl)amino]methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 159539484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).