3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide

C22H25F3N4O4 — CID 171392725

IUPAC3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide
SMILESCc1ccc([C@](O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC23CCC(CO)(C2)C3)n1
InChIInChI=1S/C22H25F3N4O4/c1-12-2-3-13(21(33,11-31)22(23,24)25)6-14(12)15-7-27-17(26)16(28-15)18(32)29-20-5-4-19(8-20,9-20)10-30/h2-3,6-7,30-31,33H,4-5,8-11H2,1H3,(H2,26,27)(H,29,32)/t19?,20?,21-/m1/s1
InChIKeyKNRGMSMPVVYIRG-XVAXZDLZSA-N
MW466.46 g/mol
LogP1.81
Rot. Bonds6

About 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide

3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide (PubChem CID 171392725) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide
PubChem CID171392725
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide
SMILESCc1ccc([C@](O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC23CCC(CO)(C2)C3)n1
InChIInChI=1S/C22H25F3N4O4/c1-12-2-3-13(21(33,11-31)22(23,24)25)6-14(12)15-7-27-17(26)16(28-15)18(32)29-20-5-4-19(8-20,9-20)10-30/h2-3,6-7,30-31,33H,4-5,8-11H2,1H3,(H2,26,27)(H,29,32)/t19?,20?,21-/m1/s1
InChIKeyKNRGMSMPVVYIRG-XVAXZDLZSA-N
XLogP1.81
TPSA141.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide (CID 171392725) is 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide is Cc1ccc([C@](O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C(=O)NC23CCC(CO)(C2)C3)n1.
What is the InChIKey of 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide?
The InChIKey is KNRGMSMPVVYIRG-XVAXZDLZSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-12-2-3-13(21(33,11-31)22(23,24)25)6-14(12)15-7-27-17(26)16(28-15)18(32)29-20-5-4-19(8-20,9-20)10-30/h2-3,6-7,30-31,33H,4-5,8-11H2,1H3,(H2,26,27)(H,29,32)/t19?,20?,21-/m1/s1.
What are the key properties of 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide?
3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 1.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 171392725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).