2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide

C21H17ClF3N5O2 — CID 141258107

IUPAC2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide
SMILESC[C@H](Oc1ncc(-c2cc(-c3cccc4c3ccn4CC(N)=O)[nH]n2)cc1Cl)C(F)(F)F
InChIInChI=1S/C21H17ClF3N5O2/c1-11(21(23,24)25)32-20-15(22)7-12(9-27-20)16-8-17(29-28-16)13-3-2-4-18-14(13)5-6-30(18)10-19(26)31/h2-9,11H,10H2,1H3,(H2,26,31)(H,28,29)/t11-/m0/s1
InChIKeySMGKJVKOZXRVCC-NSHDSACASA-N
MW463.85 g/mol
LogP4.56
Rot. Bonds6

About 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide

2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide (PubChem CID 141258107) has the molecular formula C21H17ClF3N5O2 and a molecular weight of 463.85 g/mol. Its IUPAC name is 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide
PubChem CID141258107
Molecular FormulaC21H17ClF3N5O2
Molecular Weight463.85 g/mol
Exact Mass463.10
IUPAC Name2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide
SMILESC[C@H](Oc1ncc(-c2cc(-c3cccc4c3ccn4CC(N)=O)[nH]n2)cc1Cl)C(F)(F)F
InChIInChI=1S/C21H17ClF3N5O2/c1-11(21(23,24)25)32-20-15(22)7-12(9-27-20)16-8-17(29-28-16)13-3-2-4-18-14(13)5-6-30(18)10-19(26)31/h2-9,11H,10H2,1H3,(H2,26,31)(H,28,29)/t11-/m0/s1
InChIKeySMGKJVKOZXRVCC-NSHDSACASA-N
XLogP4.56
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide?
The IUPAC name of 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide (CID 141258107) is 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide is C[C@H](Oc1ncc(-c2cc(-c3cccc4c3ccn4CC(N)=O)[nH]n2)cc1Cl)C(F)(F)F.
What is the InChIKey of 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide?
The InChIKey is SMGKJVKOZXRVCC-NSHDSACASA-N. The full InChI is InChI=1S/C21H17ClF3N5O2/c1-11(21(23,24)25)32-20-15(22)7-12(9-27-20)16-8-17(29-28-16)13-3-2-4-18-14(13)5-6-30(18)10-19(26)31/h2-9,11H,10H2,1H3,(H2,26,31)(H,28,29)/t11-/m0/s1.
What are the key properties of 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide?
2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide has a molecular weight of 463.85 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-1H-pyrazol-5-yl]indol-1-yl]acetamide is sourced from PubChem (CID 141258107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).