[(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C24H27BrF2N6O5 — CID 175680597

IUPAC[(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCO[C@H](C(F)F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C24H27BrF2N6O5/c1-28-17-7-14(10-29-11-17)23(34)31-4-2-3-16(12-31)30-21-18(8-15(25)9-19(21)33(36)37)24(35)32-5-6-38-20(13-32)22(26)27/h7-11,16,20,22,28,30H,2-6,12-13H2,1H3/t16-,20+/m1/s1
InChIKeyPFGVFAHIYKHHGT-UZLBHIALSA-N
MW597.42 g/mol
LogP3.62
Rot. Bonds7

About [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680597) has the molecular formula C24H27BrF2N6O5 and a molecular weight of 597.42 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID175680597
Molecular FormulaC24H27BrF2N6O5
Molecular Weight597.42 g/mol
Exact Mass596.12
IUPAC Name[(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCO[C@H](C(F)F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C24H27BrF2N6O5/c1-28-17-7-14(10-29-11-17)23(34)31-4-2-3-16(12-31)30-21-18(8-15(25)9-19(21)33(36)37)24(35)32-5-6-38-20(13-32)22(26)27/h7-11,16,20,22,28,30H,2-6,12-13H2,1H3/t16-,20+/m1/s1
InChIKeyPFGVFAHIYKHHGT-UZLBHIALSA-N
XLogP3.62
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.42
LogP ≤ 53.62
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 [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680597) is [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCO[C@H](C(F)F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1.
What is the InChIKey of [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is PFGVFAHIYKHHGT-UZLBHIALSA-N. The full InChI is InChI=1S/C24H27BrF2N6O5/c1-28-17-7-14(10-29-11-17)23(34)31-4-2-3-16(12-31)30-21-18(8-15(25)9-19(21)33(36)37)24(35)32-5-6-38-20(13-32)22(26)27/h7-11,16,20,22,28,30H,2-6,12-13H2,1H3/t16-,20+/m1/s1.
What are the key properties of [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 597.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-bromo-2-[(2S)-2-(difluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).