tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C41H45Cl2FN6O5 — CID 171815274

IUPACtert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4cccc(CNC[C@@H]5CCC(=O)N5)c4F)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C41H45Cl2FN6O5/c1-41(2,3)55-40(53)50(23-28-14-16-35(52)48-28)22-26-12-11-24(19-33(26)54-4)39-37(43)30(17-18-46-39)29-8-6-9-31(36(29)42)49-32-10-5-7-25(38(32)44)20-45-21-27-13-15-34(51)47-27/h5-12,17-19,27-28,45,49H,13-16,20-23H2,1-4H3,(H,47,51)(H,48,52)/t27-,28-/m0/s1
InChIKeySXQOAMOJYWVUTP-NSOVKSMOSA-N
MW791.75 g/mol
LogP8.00
Rot. Bonds13

About tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171815274) has the molecular formula C41H45Cl2FN6O5 and a molecular weight of 791.75 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID171815274
Molecular FormulaC41H45Cl2FN6O5
Molecular Weight791.75 g/mol
Exact Mass790.28
IUPAC Nametert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4cccc(CNC[C@@H]5CCC(=O)N5)c4F)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C41H45Cl2FN6O5/c1-41(2,3)55-40(53)50(23-28-14-16-35(52)48-28)22-26-12-11-24(19-33(26)54-4)39-37(43)30(17-18-46-39)29-8-6-9-31(36(29)42)49-32-10-5-7-25(38(32)44)20-45-21-27-13-15-34(51)47-27/h5-12,17-19,27-28,45,49H,13-16,20-23H2,1-4H3,(H,47,51)(H,48,52)/t27-,28-/m0/s1
InChIKeySXQOAMOJYWVUTP-NSOVKSMOSA-N
XLogP8.00
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.75
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171815182
5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815571
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815795
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171816187
tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171815665
tert-butyl 2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170734839
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
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-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
CID 170696291
tert-butyl N-[[6-[3-chloro-2-[2-fluoro-3-[[5-[(2-hydroxyethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171490229
(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816198
N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 170734966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171815274) is tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1cc(-c2nccc(-c3cccc(Nc4cccc(CNC[C@@H]5CCC(=O)N5)c4F)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is SXQOAMOJYWVUTP-NSOVKSMOSA-N. The full InChI is InChI=1S/C41H45Cl2FN6O5/c1-41(2,3)55-40(53)50(23-28-14-16-35(52)48-28)22-26-12-11-24(19-33(26)54-4)39-37(43)30(17-18-46-39)29-8-6-9-31(36(29)42)49-32-10-5-7-25(38(32)44)20-45-21-27-13-15-34(51)47-27/h5-12,17-19,27-28,45,49H,13-16,20-23H2,1-4H3,(H,47,51)(H,48,52)/t27-,28-/m0/s1.
What are the key properties of tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 791.75 g/mol, XLogP of 8.00, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171815274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).