N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane

C19H22F3N7OS — CID 170964690

IUPACN-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane
SMILESCC.[H]/N=C(\C=C(/N)C(F)(F)F)c1ccc(SNc2c(OC)ncc3cnn(C)c23)cn1
InChIInChI=1S/C17H16F3N7OS.C2H6/c1-27-15-9(7-25-27)6-24-16(28-2)14(15)26-29-10-3-4-12(23-8-10)11(21)5-13(22)17(18,19)20;1-2/h3-8,21,26H,22H2,1-2H3;1-2H3/b13-5-,21-11+;
InChIKeyHDRHTIIYGSSXHI-YEWKMKTKSA-N
MW453.49 g/mol
LogP4.29
Rot. Bonds6

About N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane

N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane (PubChem CID 170964690) has the molecular formula C19H22F3N7OS and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane.

Molecular Properties

Compound NameN-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane
PubChem CID170964690
Molecular FormulaC19H22F3N7OS
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC NameN-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane
SMILESCC.[H]/N=C(\C=C(/N)C(F)(F)F)c1ccc(SNc2c(OC)ncc3cnn(C)c23)cn1
InChIInChI=1S/C17H16F3N7OS.C2H6/c1-27-15-9(7-25-27)6-24-16(28-2)14(15)26-29-10-3-4-12(23-8-10)11(21)5-13(22)17(18,19)20;1-2/h3-8,21,26H,22H2,1-2H3;1-2H3/b13-5-,21-11+;
InChIKeyHDRHTIIYGSSXHI-YEWKMKTKSA-N
XLogP4.29
TPSA114.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane?
The IUPAC name of N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane (CID 170964690) is N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane.
What is the SMILES notation for N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane?
The canonical SMILES for N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane is CC.[H]/N=C(\C=C(/N)C(F)(F)F)c1ccc(SNc2c(OC)ncc3cnn(C)c23)cn1.
What is the InChIKey of N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane?
The InChIKey is HDRHTIIYGSSXHI-YEWKMKTKSA-N. The full InChI is InChI=1S/C17H16F3N7OS.C2H6/c1-27-15-9(7-25-27)6-24-16(28-2)14(15)26-29-10-3-4-12(23-8-10)11(21)5-13(22)17(18,19)20;1-2/h3-8,21,26H,22H2,1-2H3;1-2H3/b13-5-,21-11+;.
What are the key properties of N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane?
N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane has a molecular weight of 453.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(Z)-3-amino-4,4,4-trifluorobut-2-enimidoyl]-3-pyridinyl]sulfanyl]-6-methoxy-1-methylpyrazolo[4,3-c]pyridin-7-amine;ethane is sourced from PubChem (CID 170964690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).