2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide

C24H28F3N7 — CID 171503397

IUPAC2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/C(c1cccc(-c2n[nH]c3c(C(C)CN)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C24H28F3N7/c1-13(11-28)20-22-17(10-18(31-20)24(25,26)27)21(32-33-22)16-8-4-7-15(9-16)19(14-5-3-6-14)23(30)34(2)12-29/h4,7-10,12-14,19,29-30H,3,5-6,11,28H2,1-2H3,(H,32,33)/b29-12+,30-23-
InChIKeyPJHFENVHIDKSMW-JAVMVFJLSA-N
MW471.53 g/mol
LogP5.11
Rot. Bonds7

About 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide

2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide (PubChem CID 171503397) has the molecular formula C24H28F3N7 and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide
PubChem CID171503397
Molecular FormulaC24H28F3N7
Molecular Weight471.53 g/mol
Exact Mass471.24
IUPAC Name2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/C(c1cccc(-c2n[nH]c3c(C(C)CN)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C24H28F3N7/c1-13(11-28)20-22-17(10-18(31-20)24(25,26)27)21(32-33-22)16-8-4-7-15(9-16)19(14-5-3-6-14)23(30)34(2)12-29/h4,7-10,12-14,19,29-30H,3,5-6,11,28H2,1-2H3,(H,32,33)/b29-12+,30-23-
InChIKeyPJHFENVHIDKSMW-JAVMVFJLSA-N
XLogP5.11
TPSA118.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide (CID 171503397) is 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/C(c1cccc(-c2n[nH]c3c(C(C)CN)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H].
What is the InChIKey of 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is PJHFENVHIDKSMW-JAVMVFJLSA-N. The full InChI is InChI=1S/C24H28F3N7/c1-13(11-28)20-22-17(10-18(31-20)24(25,26)27)21(32-33-22)16-8-4-7-15(9-16)19(14-5-3-6-14)23(30)34(2)12-29/h4,7-10,12-14,19,29-30H,3,5-6,11,28H2,1-2H3,(H,32,33)/b29-12+,30-23-.
What are the key properties of 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide?
2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 471.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(1-aminopropan-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 171503397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).