5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole

C26H31ClFN3O — CID 25159405

IUPAC5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole
SMILESC[C@@H](OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2cnn(CC3CC3)c12
InChIInChI=1S/C26H31ClFN3O/c1-18(24-14-22(27)13-20-15-29-31(25(20)24)16-19-3-4-19)32-17-26(9-11-30(2)12-10-26)21-5-7-23(28)8-6-21/h5-8,13-15,18-19H,3-4,9-12,16-17H2,1-2H3/t18-/m1/s1
InChIKeyPETZQTDXZWWPHO-GOSISDBHSA-N
MW456.01 g/mol
LogP5.98
Rot. Bonds7

About 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole

5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole (PubChem CID 25159405) has the molecular formula C26H31ClFN3O and a molecular weight of 456.01 g/mol. Its IUPAC name is 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole.

Molecular Properties

Compound Name5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole
PubChem CID25159405
Molecular FormulaC26H31ClFN3O
Molecular Weight456.01 g/mol
Exact Mass455.21
IUPAC Name5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole
SMILESC[C@@H](OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2cnn(CC3CC3)c12
InChIInChI=1S/C26H31ClFN3O/c1-18(24-14-22(27)13-20-15-29-31(25(20)24)16-19-3-4-19)32-17-26(9-11-30(2)12-10-26)21-5-7-23(28)8-6-21/h5-8,13-15,18-19H,3-4,9-12,16-17H2,1-2H3/t18-/m1/s1
InChIKeyPETZQTDXZWWPHO-GOSISDBHSA-N
XLogP5.98
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole?
The IUPAC name of 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole (CID 25159405) is 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole.
What is the SMILES notation for 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole?
The canonical SMILES for 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole is C[C@@H](OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2cnn(CC3CC3)c12.
What is the InChIKey of 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole?
The InChIKey is PETZQTDXZWWPHO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31ClFN3O/c1-18(24-14-22(27)13-20-15-29-31(25(20)24)16-19-3-4-19)32-17-26(9-11-30(2)12-10-26)21-5-7-23(28)8-6-21/h5-8,13-15,18-19H,3-4,9-12,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole?
5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole has a molecular weight of 456.01 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(cyclopropylmethyl)-7-[(1R)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]indazole is sourced from PubChem (CID 25159405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).