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

C22H23ClFN5O2 — CID 59152220

IUPAC4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C22H23ClFN5O2/c23-16-4-2-5-17(20(16)24)31-15-7-10-22(11-8-15,21(25)30)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H2,25,30)(H2,26,27,28,29)
InChIKeyGABKCBKPNYHAJC-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.38
Rot. Bonds7

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

4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 59152220) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
PubChem CID59152220
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C22H23ClFN5O2/c23-16-4-2-5-17(20(16)24)31-15-7-10-22(11-8-15,21(25)30)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H2,25,30)(H2,26,27,28,29)
InChIKeyGABKCBKPNYHAJC-UHFFFAOYSA-N
XLogP4.38
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.38
H-Bond Donors ≤ 53
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-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 59152220) is 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is NC(=O)C1(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-carboxamide?
The InChIKey is GABKCBKPNYHAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c23-16-4-2-5-17(20(16)24)31-15-7-10-22(11-8-15,21(25)30)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H2,25,30)(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-carboxamide?
4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 443.91 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 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-carboxamide is sourced from PubChem (CID 59152220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).