5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole

C27H27ClFN5O2 — CID 135298102

IUPAC5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCNCC4)nc3)c2c1
InChIInChI=1S/C27H27ClFN5O2/c1-16-13-31-15-22(28)27(16)17(2)35-20-4-5-24-21(11-20)25(34-33-24)12-23(29)18-3-6-26(32-14-18)36-19-7-9-30-10-8-19/h3-6,11-15,17,19,30H,7-10H2,1-2H3,(H,33,34)/b23-12-/t17-/m1/s1
InChIKeyXQMIKVHSNPCLBD-NSTHGIQOSA-N
MW508.00 g/mol
LogP6.05
Rot. Bonds7

About 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole

5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole (PubChem CID 135298102) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole
PubChem CID135298102
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCNCC4)nc3)c2c1
InChIInChI=1S/C27H27ClFN5O2/c1-16-13-31-15-22(28)27(16)17(2)35-20-4-5-24-21(11-20)25(34-33-24)12-23(29)18-3-6-26(32-14-18)36-19-7-9-30-10-8-19/h3-6,11-15,17,19,30H,7-10H2,1-2H3,(H,33,34)/b23-12-/t17-/m1/s1
InChIKeyXQMIKVHSNPCLBD-NSTHGIQOSA-N
XLogP6.05
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole?
The IUPAC name of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole (CID 135298102) is 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole?
The canonical SMILES for 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole is Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCNCC4)nc3)c2c1.
What is the InChIKey of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole?
The InChIKey is XQMIKVHSNPCLBD-NSTHGIQOSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-16-13-31-15-22(28)27(16)17(2)35-20-4-5-24-21(11-20)25(34-33-24)12-23(29)18-3-6-26(32-14-18)36-19-7-9-30-10-8-19/h3-6,11-15,17,19,30H,7-10H2,1-2H3,(H,33,34)/b23-12-/t17-/m1/s1.
What are the key properties of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole?
5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole has a molecular weight of 508.00 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole is sourced from PubChem (CID 135298102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).