N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide

C37H39ClFN7O4 — CID 170697386

IUPACN-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC[C@@H]5CCC(=O)N5)cn4)c3C)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H39ClFN7O4/c1-21-26(4-3-5-30(21)46-37(49)31-9-6-22(17-43-31)16-40-18-24-7-10-33(47)44-24)27-12-13-42-36(35(27)38)23-14-29(39)28(32(15-23)50-2)20-41-19-25-8-11-34(48)45-25/h3-6,9,12-15,17,24-25,40-41H,7-8,10-11,16,18-20H2,1-2H3,(H,44,47)(H,45,48)(H,46,49)/t24-,25-/m0/s1
InChIKeyOCSHZMUGNOICDZ-DQEYMECFSA-N
MW700.22 g/mol
LogP4.91
Rot. Bonds13

About N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide

N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide (PubChem CID 170697386) has the molecular formula C37H39ClFN7O4 and a molecular weight of 700.22 g/mol. Its IUPAC name is N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
PubChem CID170697386
Molecular FormulaC37H39ClFN7O4
Molecular Weight700.22 g/mol
Exact Mass699.27
IUPAC NameN-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
SMILESCOc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC[C@@H]5CCC(=O)N5)cn4)c3C)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H39ClFN7O4/c1-21-26(4-3-5-30(21)46-37(49)31-9-6-22(17-43-31)16-40-18-24-7-10-33(47)44-24)27-12-13-42-36(35(27)38)23-14-29(39)28(32(15-23)50-2)20-41-19-25-8-11-34(48)45-25/h3-6,9,12-15,17,24-25,40-41H,7-8,10-11,16,18-20H2,1-2H3,(H,44,47)(H,45,48)(H,46,49)/t24-,25-/m0/s1
InChIKeyOCSHZMUGNOICDZ-DQEYMECFSA-N
XLogP4.91
TPSA146.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.22
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide (CID 170697386) is N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC[C@@H]5CCC(=O)N5)cn4)c3C)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The InChIKey is OCSHZMUGNOICDZ-DQEYMECFSA-N. The full InChI is InChI=1S/C37H39ClFN7O4/c1-21-26(4-3-5-30(21)46-37(49)31-9-6-22(17-43-31)16-40-18-24-7-10-33(47)44-24)27-12-13-42-36(35(27)38)23-14-29(39)28(32(15-23)50-2)20-41-19-25-8-11-34(48)45-25/h3-6,9,12-15,17,24-25,40-41H,7-8,10-11,16,18-20H2,1-2H3,(H,44,47)(H,45,48)(H,46,49)/t24-,25-/m0/s1.
What are the key properties of N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide has a molecular weight of 700.22 g/mol, XLogP of 4.91, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170697386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).