[5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone

C27H26BrF2N5O4 — CID 167506011

IUPAC[5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cncc3ccccc23)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C27H26BrF2N5O4/c28-18-12-21(25(36)33-10-7-27(29,30)8-11-33)24(23(13-18)35(38)39)32-19-5-3-9-34(16-19)26(37)22-15-31-14-17-4-1-2-6-20(17)22/h1-2,4,6,12-15,19,32H,3,5,7-11,16H2/t19-/m1/s1
InChIKeyRRHAGWQRBWAVCP-LJQANCHMSA-N
MW602.44 g/mol
LogP5.49
Rot. Bonds5

About [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone

[5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 167506011) has the molecular formula C27H26BrF2N5O4 and a molecular weight of 602.44 g/mol. Its IUPAC name is [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID167506011
Molecular FormulaC27H26BrF2N5O4
Molecular Weight602.44 g/mol
Exact Mass601.11
IUPAC Name[5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cncc3ccccc23)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C27H26BrF2N5O4/c28-18-12-21(25(36)33-10-7-27(29,30)8-11-33)24(23(13-18)35(38)39)32-19-5-3-9-34(16-19)26(37)22-15-31-14-17-4-1-2-6-20(17)22/h1-2,4,6,12-15,19,32H,3,5,7-11,16H2/t19-/m1/s1
InChIKeyRRHAGWQRBWAVCP-LJQANCHMSA-N
XLogP5.49
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 167506011) is [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cncc3ccccc23)C1)N1CCC(F)(F)CC1.
What is the InChIKey of [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is RRHAGWQRBWAVCP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26BrF2N5O4/c28-18-12-21(25(36)33-10-7-27(29,30)8-11-33)24(23(13-18)35(38)39)32-19-5-3-9-34(16-19)26(37)22-15-31-14-17-4-1-2-6-20(17)22/h1-2,4,6,12-15,19,32H,3,5,7-11,16H2/t19-/m1/s1.
What are the key properties of [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 602.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[(3R)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 167506011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).