N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide

C33H32Cl2N8O2 — CID 135146005

IUPACN-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
SMILESCn1c(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3Cl)c2Cl)nc2c1CCNC2
InChIInChI=1S/C33H32Cl2N8O2/c1-42-27-9-11-36-16-26(27)40-32(42)33(45)41-25-7-3-5-23(29(25)35)22-4-2-6-24(28(22)34)39-31-30-20(8-12-37-31)14-19(15-38-30)17-43-13-10-21(44)18-43/h2-8,12,14-15,21,36,44H,9-11,13,16-18H2,1H3,(H,37,39)(H,41,45)/t21-/m1/s1
InChIKeyOWXJCYWZCWBTBN-OAQYLSRUSA-N
MW643.58 g/mol
LogP5.55
Rot. Bonds7

About N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide

N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 135146005) has the molecular formula C33H32Cl2N8O2 and a molecular weight of 643.58 g/mol. Its IUPAC name is N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
PubChem CID135146005
Molecular FormulaC33H32Cl2N8O2
Molecular Weight643.58 g/mol
Exact Mass642.20
IUPAC NameN-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
SMILESCn1c(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3Cl)c2Cl)nc2c1CCNC2
InChIInChI=1S/C33H32Cl2N8O2/c1-42-27-9-11-36-16-26(27)40-32(42)33(45)41-25-7-3-5-23(29(25)35)22-4-2-6-24(28(22)34)39-31-30-20(8-12-37-31)14-19(15-38-30)17-43-13-10-21(44)18-43/h2-8,12,14-15,21,36,44H,9-11,13,16-18H2,1H3,(H,37,39)(H,41,45)/t21-/m1/s1
InChIKeyOWXJCYWZCWBTBN-OAQYLSRUSA-N
XLogP5.55
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide (CID 135146005) is N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide is Cn1c(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3Cl)c2Cl)nc2c1CCNC2.
What is the InChIKey of N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide?
The InChIKey is OWXJCYWZCWBTBN-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H32Cl2N8O2/c1-42-27-9-11-36-16-26(27)40-32(42)33(45)41-25-7-3-5-23(29(25)35)22-4-2-6-24(28(22)34)39-31-30-20(8-12-37-31)14-19(15-38-30)17-43-13-10-21(44)18-43/h2-8,12,14-15,21,36,44H,9-11,13,16-18H2,1H3,(H,37,39)(H,41,45)/t21-/m1/s1.
What are the key properties of N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide?
N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 643.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 135146005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).