4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile

C22H21ClFN5O — CID 59152208

IUPAC4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C22H21ClFN5O/c23-17-4-2-5-18(21(17)24)30-16-7-10-22(14-25,11-8-16)13-15-3-1-6-19(27-15)28-20-9-12-26-29-20/h1-6,9,12,16H,7-8,10-11,13H2,(H2,26,27,28,29)
InChIKeyDVRASPTYCUVMOS-UHFFFAOYSA-N
MW425.90 g/mol
LogP5.41
Rot. Bonds6

About 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile

4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile (PubChem CID 59152208) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile
PubChem CID59152208
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C22H21ClFN5O/c23-17-4-2-5-18(21(17)24)30-16-7-10-22(14-25,11-8-16)13-15-3-1-6-19(27-15)28-20-9-12-26-29-20/h1-6,9,12,16H,7-8,10-11,13H2,(H2,26,27,28,29)
InChIKeyDVRASPTYCUVMOS-UHFFFAOYSA-N
XLogP5.41
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile (CID 59152208) is 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile is N#CC1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1.
What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile?
The InChIKey is DVRASPTYCUVMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-17-4-2-5-18(21(17)24)30-16-7-10-22(14-25,11-8-16)13-15-3-1-6-19(27-15)28-20-9-12-26-29-20/h1-6,9,12,16H,7-8,10-11,13H2,(H2,26,27,28,29).
What are the key properties of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile?
4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile has a molecular weight of 425.90 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 59152208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).