N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C33H31Cl2FN6O5 — CID 167338022

IUPACN-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1nc(-c2cccc(-c3c(F)ccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2
InChIInChI=1S/C33H31Cl2FN6O5/c1-41-15-20(32(45)42(2)33(41)46)30(44)39-23-11-9-21(36)27(29(23)35)19-6-4-5-18(28(19)34)24-13-16-7-10-22(26(16)31(40-24)47-3)37-14-17-8-12-25(43)38-17/h4-6,9,11,13,15,17,22,37H,7-8,10,12,14H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyIDOXLYYXAKOKBD-UHFFFAOYSA-N
MW681.55 g/mol
LogP4.38
Rot. Bonds8

About N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 167338022) has the molecular formula C33H31Cl2FN6O5 and a molecular weight of 681.55 g/mol. Its IUPAC name is N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID167338022
Molecular FormulaC33H31Cl2FN6O5
Molecular Weight681.55 g/mol
Exact Mass680.17
IUPAC NameN-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1nc(-c2cccc(-c3c(F)ccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2
InChIInChI=1S/C33H31Cl2FN6O5/c1-41-15-20(32(45)42(2)33(41)46)30(44)39-23-11-9-21(36)27(29(23)35)19-6-4-5-18(28(19)34)24-13-16-7-10-22(26(16)31(40-24)47-3)37-14-17-8-12-25(43)38-17/h4-6,9,11,13,15,17,22,37H,7-8,10,12,14H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyIDOXLYYXAKOKBD-UHFFFAOYSA-N
XLogP4.38
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.55
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[3-[2-chloro-3-[(7S)-1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167337989
N-[2-chloro-3-[3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338112
N-[3-[2,6-difluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167337971
N-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338230
N-[2-chloro-3-[2-chloro-3-[1-(cyclopropylmethoxy)-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338367
N-[2-chloro-3-[2-chloro-6-fluoro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 167338310
N-[2-chloro-3-[2-chloro-3-[(6R,7R)-6-hydroxy-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338249
N-[3-[2-chloro-3-[(7S)-1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 177340341
N-[2-chloro-3-[2-chloro-3-[(6R,7R)-1,6-dimethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167337974
N-[3-[3-[7-[(2-amino-2-oxoethyl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 171736691
N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 167338430
N-[2-chloro-3-[3-[(3R)-4-methoxy-3-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydrofuro[3,2-c]pyridin-6-yl]-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338498

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 167338022) is N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1nc(-c2cccc(-c3c(F)ccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2.
What is the InChIKey of N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is IDOXLYYXAKOKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2FN6O5/c1-41-15-20(32(45)42(2)33(41)46)30(44)39-23-11-9-21(36)27(29(23)35)19-6-4-5-18(28(19)34)24-13-16-7-10-22(26(16)31(40-24)47-3)37-14-17-8-12-25(43)38-17/h4-6,9,11,13,15,17,22,37H,7-8,10,12,14H2,1-3H3,(H,38,43)(H,39,44).
What are the key properties of N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 681.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 167338022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).