1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

C27H26FN5O2 — CID 157163611

IUPAC1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cn2)c1Cc1cncc(C(C)(C)F)n1
InChIInChI=1S/C27H26FN5O2/c1-26(2,28)24-16-29-14-20(32-24)12-23-21(15-31-33(23)3)22-9-6-18(13-30-22)17-4-7-19(8-5-17)27(10-11-27)25(34)35/h4-9,13-16H,10-12H2,1-3H3,(H,34,35)
InChIKeyAMQSJUPYOHNJSB-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.85
Rot. Bonds7

About 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 157163611) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID157163611
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cn2)c1Cc1cncc(C(C)(C)F)n1
InChIInChI=1S/C27H26FN5O2/c1-26(2,28)24-16-29-14-20(32-24)12-23-21(15-31-33(23)3)22-9-6-18(13-30-22)17-4-7-19(8-5-17)27(10-11-27)25(34)35/h4-9,13-16H,10-12H2,1-3H3,(H,34,35)
InChIKeyAMQSJUPYOHNJSB-UHFFFAOYSA-N
XLogP4.85
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 157163611) is 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is Cn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cn2)c1Cc1cncc(C(C)(C)F)n1.
What is the InChIKey of 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AMQSJUPYOHNJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-26(2,28)24-16-29-14-20(32-24)12-23-21(15-31-33(23)3)22-9-6-18(13-30-22)17-4-7-19(8-5-17)27(10-11-27)25(34)35/h4-9,13-16H,10-12H2,1-3H3,(H,34,35).
What are the key properties of 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[5-[[6-(2-fluoropropan-2-yl)pyrazin-2-yl]methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157163611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).