N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide

C33H31ClF2N6O4 — CID 167338501

IUPACN-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
SMILESCOc1nc(-c2ccc(F)c(-c3c(F)ccc(NC(=O)c4ccnn(C)c4=O)c3C)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2
InChIInChI=1S/C33H31ClF2N6O4/c1-16-23(40-31(44)20-12-13-38-42(2)33(20)45)10-8-21(35)27(16)29-22(36)7-6-19(30(29)34)25-14-17-4-9-24(28(17)32(41-25)46-3)37-15-18-5-11-26(43)39-18/h6-8,10,12-14,18,24,37H,4-5,9,11,15H2,1-3H3,(H,39,43)(H,40,44)
InChIKeyWOMLVNAMPPFWID-UHFFFAOYSA-N
MW649.10 g/mol
LogP4.87
Rot. Bonds8

About N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide

N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide (PubChem CID 167338501) has the molecular formula C33H31ClF2N6O4 and a molecular weight of 649.10 g/mol. Its IUPAC name is N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
PubChem CID167338501
Molecular FormulaC33H31ClF2N6O4
Molecular Weight649.10 g/mol
Exact Mass648.21
IUPAC NameN-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
SMILESCOc1nc(-c2ccc(F)c(-c3c(F)ccc(NC(=O)c4ccnn(C)c4=O)c3C)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2
InChIInChI=1S/C33H31ClF2N6O4/c1-16-23(40-31(44)20-12-13-38-42(2)33(20)45)10-8-21(35)27(16)29-22(36)7-6-19(30(29)34)25-14-17-4-9-24(28(17)32(41-25)46-3)37-15-18-5-11-26(43)39-18/h6-8,10,12-14,18,24,37H,4-5,9,11,15H2,1-3H3,(H,39,43)(H,40,44)
InChIKeyWOMLVNAMPPFWID-UHFFFAOYSA-N
XLogP4.87
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.10
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide (CID 167338501) is N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide is COc1nc(-c2ccc(F)c(-c3c(F)ccc(NC(=O)c4ccnn(C)c4=O)c3C)c2Cl)cc2c1C(NCC1CCC(=O)N1)CC2.
What is the InChIKey of N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?
The InChIKey is WOMLVNAMPPFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N6O4/c1-16-23(40-31(44)20-12-13-38-42(2)33(20)45)10-8-21(35)27(16)29-22(36)7-6-19(30(29)34)25-14-17-4-9-24(28(17)32(41-25)46-3)37-15-18-5-11-26(43)39-18/h6-8,10,12-14,18,24,37H,4-5,9,11,15H2,1-3H3,(H,39,43)(H,40,44).
What are the key properties of N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?
N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide has a molecular weight of 649.10 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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-fluoro-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 167338501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).