2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C27H32FN5O — CID 90419863

IUPAC2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4cnn(C(C)(C)C)c4)CC3)cc12
InChIInChI=1S/C27H32FN5O/c1-27(2,3)33-17-18(15-30-33)16-32-11-8-19(9-12-32)24-14-23-21(7-10-29-26(23)31-24)22-13-20(28)5-6-25(22)34-4/h5-7,10,13-15,17,19H,8-9,11-12,16H2,1-4H3,(H,29,31)
InChIKeyVWUWQZKXWYGTCS-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.71
Rot. Bonds5

About 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90419863) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90419863
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC Name2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4cnn(C(C)(C)C)c4)CC3)cc12
InChIInChI=1S/C27H32FN5O/c1-27(2,3)33-17-18(15-30-33)16-32-11-8-19(9-12-32)24-14-23-21(7-10-29-26(23)31-24)22-13-20(28)5-6-25(22)34-4/h5-7,10,13-15,17,19H,8-9,11-12,16H2,1-4H3,(H,29,31)
InChIKeyVWUWQZKXWYGTCS-UHFFFAOYSA-N
XLogP5.71
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90419863) is 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4cnn(C(C)(C)C)c4)CC3)cc12.
What is the InChIKey of 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VWUWQZKXWYGTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-27(2,3)33-17-18(15-30-33)16-32-11-8-19(9-12-32)24-14-23-21(7-10-29-26(23)31-24)22-13-20(28)5-6-25(22)34-4/h5-7,10,13-15,17,19H,8-9,11-12,16H2,1-4H3,(H,29,31).
What are the key properties of 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 461.59 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-tert-butylpyrazol-4-yl)methyl]piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).