(2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid

C26H29F3N8O3 — CID 122509205

IUPAC(2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)[C@H]1CN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)CC(O)CN1C(=O)O
InChIInChI=1S/C26H29F3N8O3/c1-25(2,3)21-14-34(12-18(38)13-36(21)24(39)40)22-5-4-6-23(33-22)37-20-7-19(30-8-16(20)9-32-37)17-10-31-35(11-17)15-26(27,28)29/h4-11,18,21,38H,12-15H2,1-3H3,(H,39,40)/t18?,21-/m1/s1
InChIKeySZJTZLKWOWXVKA-BDPMCISCSA-N
MW558.57 g/mol
LogP3.82
Rot. Bonds4

About (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid

(2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid (PubChem CID 122509205) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid
PubChem CID122509205
Molecular FormulaC26H29F3N8O3
Molecular Weight558.57 g/mol
Exact Mass558.23
IUPAC Name(2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)[C@H]1CN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)CC(O)CN1C(=O)O
InChIInChI=1S/C26H29F3N8O3/c1-25(2,3)21-14-34(12-18(38)13-36(21)24(39)40)22-5-4-6-23(33-22)37-20-7-19(30-8-16(20)9-32-37)17-10-31-35(11-17)15-26(27,28)29/h4-11,18,21,38H,12-15H2,1-3H3,(H,39,40)/t18?,21-/m1/s1
InChIKeySZJTZLKWOWXVKA-BDPMCISCSA-N
XLogP3.82
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid (CID 122509205) is (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid is CC(C)(C)[C@H]1CN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)CC(O)CN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is SZJTZLKWOWXVKA-BDPMCISCSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c1-25(2,3)21-14-34(12-18(38)13-36(21)24(39)40)22-5-4-6-23(33-22)37-20-7-19(30-8-16(20)9-32-37)17-10-31-35(11-17)15-26(27,28)29/h4-11,18,21,38H,12-15H2,1-3H3,(H,39,40)/t18?,21-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid?
(2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 558.57 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-6-hydroxy-4-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 122509205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).