(5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one

C33H34ClF3N6O3 — CID 171815442

IUPAC(5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCc1c(Nc2nccc(CNCCO)c2F)cccc1-c1ccnc(-c2ccc(CNC[C@H]3CCC(=O)N3)c(OC(F)F)c2)c1Cl
InChIInChI=1S/C33H34ClF3N6O3/c1-19-24(3-2-4-26(19)43-32-30(35)22(9-11-41-32)17-38-13-14-44)25-10-12-40-31(29(25)34)20-5-6-21(27(15-20)46-33(36)37)16-39-18-23-7-8-28(45)42-23/h2-6,9-12,15,23,33,38-39,44H,7-8,13-14,16-18H2,1H3,(H,41,43)(H,42,45)/t23-/m1/s1
InChIKeyBORVRLKENRNDJD-HSZRJFAPSA-N
MW655.12 g/mol
LogP5.71
Rot. Bonds14

About (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815442) has the molecular formula C33H34ClF3N6O3 and a molecular weight of 655.12 g/mol. Its IUPAC name is (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID171815442
Molecular FormulaC33H34ClF3N6O3
Molecular Weight655.12 g/mol
Exact Mass654.23
IUPAC Name(5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCc1c(Nc2nccc(CNCCO)c2F)cccc1-c1ccnc(-c2ccc(CNC[C@H]3CCC(=O)N3)c(OC(F)F)c2)c1Cl
InChIInChI=1S/C33H34ClF3N6O3/c1-19-24(3-2-4-26(19)43-32-30(35)22(9-11-41-32)17-38-13-14-44)25-10-12-40-31(29(25)34)20-5-6-21(27(15-20)46-33(36)37)16-39-18-23-7-8-28(45)42-23/h2-6,9-12,15,23,33,38-39,44H,7-8,13-14,16-18H2,1H3,(H,41,43)(H,42,45)/t23-/m1/s1
InChIKeyBORVRLKENRNDJD-HSZRJFAPSA-N
XLogP5.71
TPSA120.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.12
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815420
N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
CID 170697286
3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
CID 171815710
N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide
CID 171490067
(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816139
5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815181
(5R)-5-[[[6-[3-chloro-2-[3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815146
(5R)-5-[[[6-[3-chloro-2-[3-[[3-fluoro-4-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816195
N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 170734837
(5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one
CID 171816107
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816132
(5S)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815963

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one (CID 171815442) is (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one is Cc1c(Nc2nccc(CNCCO)c2F)cccc1-c1ccnc(-c2ccc(CNC[C@H]3CCC(=O)N3)c(OC(F)F)c2)c1Cl.
What is the InChIKey of (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is BORVRLKENRNDJD-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H34ClF3N6O3/c1-19-24(3-2-4-26(19)43-32-30(35)22(9-11-41-32)17-38-13-14-44)25-10-12-40-31(29(25)34)20-5-6-21(27(15-20)46-33(36)37)16-39-18-23-7-8-28(45)42-23/h2-6,9-12,15,23,33,38-39,44H,7-8,13-14,16-18H2,1H3,(H,41,43)(H,42,45)/t23-/m1/s1.
What are the key properties of (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 655.12 g/mol, XLogP of 5.71, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).