[5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C26H29BrN6O6 — CID 175680929

IUPAC[5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2cncc3[nH]ccc23)C[C@@H]1Nc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C26H29BrN6O6/c1-14-10-31(11-15(2)39-14)25(34)18-6-16(27)7-22(33(36)37)24(18)30-21-12-32(13-23(21)38-3)26(35)19-8-28-9-20-17(19)4-5-29-20/h4-9,14-15,21,23,29-30H,10-13H2,1-3H3/t14-,15+,21-,23-/m0/s1
InChIKeyPOVKIXIDXPHWFY-ORUILCKDSA-N
MW601.46 g/mol
LogP3.43
Rot. Bonds6

About [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

[5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 175680929) has the molecular formula C26H29BrN6O6 and a molecular weight of 601.46 g/mol. Its IUPAC name is [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID175680929
Molecular FormulaC26H29BrN6O6
Molecular Weight601.46 g/mol
Exact Mass600.13
IUPAC Name[5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2cncc3[nH]ccc23)C[C@@H]1Nc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C26H29BrN6O6/c1-14-10-31(11-15(2)39-14)25(34)18-6-16(27)7-22(33(36)37)24(18)30-21-12-32(13-23(21)38-3)26(35)19-8-28-9-20-17(19)4-5-29-20/h4-9,14-15,21,23,29-30H,10-13H2,1-3H3/t14-,15+,21-,23-/m0/s1
InChIKeyPOVKIXIDXPHWFY-ORUILCKDSA-N
XLogP3.43
TPSA142.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 175680929) is [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is CO[C@H]1CN(C(=O)c2cncc3[nH]ccc23)C[C@@H]1Nc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is POVKIXIDXPHWFY-ORUILCKDSA-N. The full InChI is InChI=1S/C26H29BrN6O6/c1-14-10-31(11-15(2)39-14)25(34)18-6-16(27)7-22(33(36)37)24(18)30-21-12-32(13-23(21)38-3)26(35)19-8-28-9-20-17(19)4-5-29-20/h4-9,14-15,21,23,29-30H,10-13H2,1-3H3/t14-,15+,21-,23-/m0/s1.
What are the key properties of [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 601.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 175680929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).