(3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one

C24H31N5O2 — CID 148580059

IUPAC(3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCN(C)CC3)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C24H31N5O2/c1-16(17-4-5-21(30)10-17)31-24-12-18(11-23-22(24)15-28(3)26-23)19-13-25-29(14-19)20-6-8-27(2)9-7-20/h11-17,20H,4-10H2,1-3H3/t16-,17+/m1/s1
InChIKeyMYOJNHNJCNKBLV-SJORKVTESA-N
MW421.55 g/mol
LogP3.84
Rot. Bonds5

About (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 148580059) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID148580059
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCN(C)CC3)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C24H31N5O2/c1-16(17-4-5-21(30)10-17)31-24-12-18(11-23-22(24)15-28(3)26-23)19-13-25-29(14-19)20-6-8-27(2)9-7-20/h11-17,20H,4-10H2,1-3H3/t16-,17+/m1/s1
InChIKeyMYOJNHNJCNKBLV-SJORKVTESA-N
XLogP3.84
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one (CID 148580059) is (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2cnn(C3CCN(C)CC3)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is MYOJNHNJCNKBLV-SJORKVTESA-N. The full InChI is InChI=1S/C24H31N5O2/c1-16(17-4-5-21(30)10-17)31-24-12-18(11-23-22(24)15-28(3)26-23)19-13-25-29(14-19)20-6-8-27(2)9-7-20/h11-17,20H,4-10H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 421.55 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[2-methyl-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 148580059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).