(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

C33H35BrClN9O6 — CID 175680938

IUPAC(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)Nc2ccc3c(cnn3C)c2Cl)c1
InChIInChI=1S/C33H35BrClN9O6/c1-17-14-42(15-18(2)50-17)33(47)23-8-20(34)9-27(44(48)49)30(23)39-22-10-28(43(16-22)32(46)19-7-21(36-3)12-37-11-19)31(45)40-25-5-6-26-24(29(25)35)13-38-41(26)4/h5-9,11-13,17-18,22,28,36,39H,10,14-16H2,1-4H3,(H,40,45)/t17-,18+,22-,28+/m1/s1
InChIKeyHINVHFUUBAJEFA-HSBCOQFESA-N
MW769.06 g/mol
LogP4.92
Rot. Bonds8

About (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 175680938) has the molecular formula C33H35BrClN9O6 and a molecular weight of 769.06 g/mol. Its IUPAC name is (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID175680938
Molecular FormulaC33H35BrClN9O6
Molecular Weight769.06 g/mol
Exact Mass767.16
IUPAC Name(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)Nc2ccc3c(cnn3C)c2Cl)c1
InChIInChI=1S/C33H35BrClN9O6/c1-17-14-42(15-18(2)50-17)33(47)23-8-20(34)9-27(44(48)49)30(23)39-22-10-28(43(16-22)32(46)19-7-21(36-3)12-37-11-19)31(45)40-25-5-6-26-24(29(25)35)13-38-41(26)4/h5-9,11-13,17-18,22,28,36,39H,10,14-16H2,1-4H3,(H,40,45)/t17-,18+,22-,28+/m1/s1
InChIKeyHINVHFUUBAJEFA-HSBCOQFESA-N
XLogP4.92
TPSA176.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.06
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 175680902
(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 171773910
[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621638
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 171773906
[(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621396
[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680633
[(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680839
[(3R)-3-[4-bromo-2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680873
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide
CID 176621440
[(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680805
[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680804
[(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680853

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (CID 175680938) is (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide is CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)Nc2ccc3c(cnn3C)c2Cl)c1.
What is the InChIKey of (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is HINVHFUUBAJEFA-HSBCOQFESA-N. The full InChI is InChI=1S/C33H35BrClN9O6/c1-17-14-42(15-18(2)50-17)33(47)23-8-20(34)9-27(44(48)49)30(23)39-22-10-28(43(16-22)32(46)19-7-21(36-3)12-37-11-19)31(45)40-25-5-6-26-24(29(25)35)13-38-41(26)4/h5-9,11-13,17-18,22,28,36,39H,10,14-16H2,1-4H3,(H,40,45)/t17-,18+,22-,28+/m1/s1.
What are the key properties of (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 769.06 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175680938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).