(3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine

C23H25BrN4O — CID 67396280

IUPAC(3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
SMILESN[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@@H]2Oc2ccc(Br)cc2-c2ccn[nH]2)C1
InChIInChI=1S/C23H25BrN4O/c24-16-7-8-22(19(13-16)20-9-10-26-27-20)29-23-18-6-2-1-4-15(18)12-21(23)28-11-3-5-17(25)14-28/h1-2,4,6-10,13,17,21,23H,3,5,11-12,14,25H2,(H,26,27)/t17-,21-,23+/m1/s1
InChIKeyNHMXMSZUNWMQDO-OAOOKAIFSA-N
MW453.38 g/mol
LogP4.31
Rot. Bonds4

About (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine

(3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine (PubChem CID 67396280) has the molecular formula C23H25BrN4O and a molecular weight of 453.38 g/mol. Its IUPAC name is (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
PubChem CID67396280
Molecular FormulaC23H25BrN4O
Molecular Weight453.38 g/mol
Exact Mass452.12
IUPAC Name(3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
SMILESN[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@@H]2Oc2ccc(Br)cc2-c2ccn[nH]2)C1
InChIInChI=1S/C23H25BrN4O/c24-16-7-8-22(19(13-16)20-9-10-26-27-20)29-23-18-6-2-1-4-15(18)12-21(23)28-11-3-5-17(25)14-28/h1-2,4,6-10,13,17,21,23H,3,5,11-12,14,25H2,(H,26,27)/t17-,21-,23+/m1/s1
InChIKeyNHMXMSZUNWMQDO-OAOOKAIFSA-N
XLogP4.31
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The IUPAC name of (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine (CID 67396280) is (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine is N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@@H]2Oc2ccc(Br)cc2-c2ccn[nH]2)C1.
What is the InChIKey of (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The InChIKey is NHMXMSZUNWMQDO-OAOOKAIFSA-N. The full InChI is InChI=1S/C23H25BrN4O/c24-16-7-8-22(19(13-16)20-9-10-26-27-20)29-23-18-6-2-1-4-15(18)12-21(23)28-11-3-5-17(25)14-28/h1-2,4,6-10,13,17,21,23H,3,5,11-12,14,25H2,(H,26,27)/t17-,21-,23+/m1/s1.
What are the key properties of (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
(3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine has a molecular weight of 453.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine is sourced from PubChem (CID 67396280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).