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

C32H29Cl2F2N7O5 — CID 167338310

IUPACN-[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
SMILESCOc1nc(-c2ccc(F)c(-c3c(F)ccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2
InChIInChI=1S/C32H29Cl2F2N7O5/c1-42-31(46)28(41-43(2)32(42)47)29(45)39-20-10-8-18(36)25(27(20)34)24-17(35)7-6-16(26(24)33)21-12-14-4-9-19(23(14)30(40-21)48-3)37-13-15-5-11-22(44)38-15/h6-8,10,12,15,19,37H,4-5,9,11,13H2,1-3H3,(H,38,44)(H,39,45)
InChIKeyRBEFKVRVIRTLTK-UHFFFAOYSA-N
MW700.53 g/mol
LogP3.91
Rot. Bonds8

About 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

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 (PubChem CID 167338310) has the molecular formula C32H29Cl2F2N7O5 and a molecular weight of 700.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167338310
Molecular FormulaC32H29Cl2F2N7O5
Molecular Weight700.53 g/mol
Exact Mass699.16
IUPAC NameN-[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
SMILESCOc1nc(-c2ccc(F)c(-c3c(F)ccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3Cl)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2
InChIInChI=1S/C32H29Cl2F2N7O5/c1-42-31(46)28(41-43(2)32(42)47)29(45)39-20-10-8-18(36)25(27(20)34)24-17(35)7-6-16(26(24)33)21-12-14-4-9-19(23(14)30(40-21)48-3)37-13-15-5-11-22(44)38-15/h6-8,10,12,15,19,37H,4-5,9,11,13H2,1-3H3,(H,38,44)(H,39,45)
InChIKeyRBEFKVRVIRTLTK-UHFFFAOYSA-N
XLogP3.91
TPSA149.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.53
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2ccc(F)c(-c3c(F)ccc(NC(=O)c4nn(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-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?
The InChIKey is RBEFKVRVIRTLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2F2N7O5/c1-42-31(46)28(41-43(2)32(42)47)29(45)39-20-10-8-18(36)25(27(20)34)24-17(35)7-6-16(26(24)33)21-12-14-4-9-19(23(14)30(40-21)48-3)37-13-15-5-11-22(44)38-15/h6-8,10,12,15,19,37H,4-5,9,11,13H2,1-3H3,(H,38,44)(H,39,45).
What are the key properties of 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?
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 has a molecular weight of 700.53 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167338310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).