[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone

C25H25BrF2N6O4 — CID 167506018

IUPAC[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cncc3[nH]ccc23)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C25H25BrF2N6O4/c26-15-10-18(23(35)32-8-4-25(27,28)5-9-32)22(21(11-15)34(37)38)31-16-2-1-7-33(14-16)24(36)19-12-29-13-20-17(19)3-6-30-20/h3,6,10-13,16,30-31H,1-2,4-5,7-9,14H2/t16-/m1/s1
InChIKeyUPWBKBDKOSMJEV-MRXNPFEDSA-N
MW591.41 g/mol
LogP4.82
Rot. Bonds5

About [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone

[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 167506018) has the molecular formula C25H25BrF2N6O4 and a molecular weight of 591.41 g/mol. Its IUPAC name is [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID167506018
Molecular FormulaC25H25BrF2N6O4
Molecular Weight591.41 g/mol
Exact Mass590.11
IUPAC Name[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cncc3[nH]ccc23)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C25H25BrF2N6O4/c26-15-10-18(23(35)32-8-4-25(27,28)5-9-32)22(21(11-15)34(37)38)31-16-2-1-7-33(14-16)24(36)19-12-29-13-20-17(19)3-6-30-20/h3,6,10-13,16,30-31H,1-2,4-5,7-9,14H2/t16-/m1/s1
InChIKeyUPWBKBDKOSMJEV-MRXNPFEDSA-N
XLogP4.82
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
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-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 167506018) is [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCN(C(=O)c2cncc3[nH]ccc23)C1)N1CCC(F)(F)CC1.
What is the InChIKey of [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is UPWBKBDKOSMJEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25BrF2N6O4/c26-15-10-18(23(35)32-8-4-25(27,28)5-9-32)22(21(11-15)34(37)38)31-16-2-1-7-33(14-16)24(36)19-12-29-13-20-17(19)3-6-30-20/h3,6,10-13,16,30-31H,1-2,4-5,7-9,14H2/t16-/m1/s1.
What are the key properties of [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 591.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-nitro-2-[[(3R)-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)piperidin-3-yl]amino]phenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 167506018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).