2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C21H21ClF3N5O — CID 59186843

IUPAC2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2n[nH]c3cccnc23)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H21ClF3N5O/c22-16-8-5-13(21(23,24)25)10-15(16)20(31)28-14-6-3-12(4-7-14)11-27-19-18-17(29-30-19)2-1-9-26-18/h1-2,5,8-10,12,14H,3-4,6-7,11H2,(H,28,31)(H2,27,29,30)
InChIKeyQJFJQROIVYMSPW-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.03
Rot. Bonds5

About 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 59186843) has the molecular formula C21H21ClF3N5O and a molecular weight of 451.88 g/mol. Its IUPAC name is 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID59186843
Molecular FormulaC21H21ClF3N5O
Molecular Weight451.88 g/mol
Exact Mass451.14
IUPAC Name2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2n[nH]c3cccnc23)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H21ClF3N5O/c22-16-8-5-13(21(23,24)25)10-15(16)20(31)28-14-6-3-12(4-7-14)11-27-19-18-17(29-30-19)2-1-9-26-18/h1-2,5,8-10,12,14H,3-4,6-7,11H2,(H,28,31)(H2,27,29,30)
InChIKeyQJFJQROIVYMSPW-UHFFFAOYSA-N
XLogP5.03
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 59186843) is 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CNc2n[nH]c3cccnc23)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is QJFJQROIVYMSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O/c22-16-8-5-13(21(23,24)25)10-15(16)20(31)28-14-6-3-12(4-7-14)11-27-19-18-17(29-30-19)2-1-9-26-18/h1-2,5,8-10,12,14H,3-4,6-7,11H2,(H,28,31)(H2,27,29,30).
What are the key properties of 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 451.88 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(1H-pyrazolo[4,3-b]pyridin-3-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).