[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone

C23H25BrF4N6O4 — CID 175854585

IUPAC[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone
SMILESCNc1cncc(CN2CCC[C@@H](Nc3c(C(=O)N4CC(F)(F)OC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C23H25BrF4N6O4/c1-29-17-5-14(8-30-9-17)10-32-4-2-3-16(11-32)31-20-18(6-15(24)7-19(20)34(36)37)21(35)33-12-22(25,26)38-23(27,28)13-33/h5-9,16,29,31H,2-4,10-13H2,1H3/t16-/m1/s1
InChIKeyRRLMLDVENZHRSF-MRXNPFEDSA-N
MW605.39 g/mol
LogP4.53
Rot. Bonds7

About [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone

[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone (PubChem CID 175854585) has the molecular formula C23H25BrF4N6O4 and a molecular weight of 605.39 g/mol. Its IUPAC name is [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone.

Molecular Properties

Compound Name[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone
PubChem CID175854585
Molecular FormulaC23H25BrF4N6O4
Molecular Weight605.39 g/mol
Exact Mass604.11
IUPAC Name[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone
SMILESCNc1cncc(CN2CCC[C@@H](Nc3c(C(=O)N4CC(F)(F)OC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C23H25BrF4N6O4/c1-29-17-5-14(8-30-9-17)10-32-4-2-3-16(11-32)31-20-18(6-15(24)7-19(20)34(36)37)21(35)33-12-22(25,26)38-23(27,28)13-33/h5-9,16,29,31H,2-4,10-13H2,1H3/t16-/m1/s1
InChIKeyRRLMLDVENZHRSF-MRXNPFEDSA-N
XLogP4.53
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.39
LogP ≤ 54.53
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-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone?
The IUPAC name of [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone (CID 175854585) is [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone.
What is the SMILES notation for [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone?
The canonical SMILES for [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone is CNc1cncc(CN2CCC[C@@H](Nc3c(C(=O)N4CC(F)(F)OC(F)(F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1.
What is the InChIKey of [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone?
The InChIKey is RRLMLDVENZHRSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25BrF4N6O4/c1-29-17-5-14(8-30-9-17)10-32-4-2-3-16(11-32)31-20-18(6-15(24)7-19(20)34(36)37)21(35)33-12-22(25,26)38-23(27,28)13-33/h5-9,16,29,31H,2-4,10-13H2,1H3/t16-/m1/s1.
What are the key properties of [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone?
[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone has a molecular weight of 605.39 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone is sourced from PubChem (CID 175854585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).