2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C21H21F3N6O2 — CID 150175088

IUPAC2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(CC3CC3)c2)n1
InChIInChI=1S/C21H21F3N6O2/c1-11-2-5-14(20(32,19(26)31)21(22,23)24)6-15(11)16-8-27-18(25)17(29-16)13-7-28-30(10-13)9-12-3-4-12/h2,5-8,10,12,32H,3-4,9H2,1H3,(H2,25,27)(H2,26,31)
InChIKeyFKGBGHFEPBXKGA-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.54
Rot. Bonds6

About 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 150175088) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID150175088
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(CC3CC3)c2)n1
InChIInChI=1S/C21H21F3N6O2/c1-11-2-5-14(20(32,19(26)31)21(22,23)24)6-15(11)16-8-27-18(25)17(29-16)13-7-28-30(10-13)9-12-3-4-12/h2,5-8,10,12,32H,3-4,9H2,1H3,(H2,25,27)(H2,26,31)
InChIKeyFKGBGHFEPBXKGA-UHFFFAOYSA-N
XLogP2.54
TPSA132.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 138561469
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CID 138561488
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CID 147233579
US11046658, Example 110
CID 148017736
US11046658, Example 98
CID 148590503
US11046658, Example 7
CID 149380624
US11046658, Example 69
CID 149547652
US11046658, Example 64
CID 149648297
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CID 149918044

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 150175088) is 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(CC3CC3)c2)n1.
What is the InChIKey of 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is FKGBGHFEPBXKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-11-2-5-14(20(32,19(26)31)21(22,23)24)6-15(11)16-8-27-18(25)17(29-16)13-7-28-30(10-13)9-12-3-4-12/h2,5-8,10,12,32H,3-4,9H2,1H3,(H2,25,27)(H2,26,31).
What are the key properties of 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 446.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-[1-(cyclopropylmethyl)pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 150175088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).