4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide

C19H20FN5OS — CID 166790808

IUPAC4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc([C@@H](N)[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C19H20FN5OS/c20-12-5-3-10(4-6-12)14-8-13-16(15(21)11-2-1-7-23-9-11)24-25-17(19(22)26)18(13)27-14/h3-6,8,11,15,23H,1-2,7,9,21H2,(H2,22,26)/t11-,15-/m0/s1
InChIKeyPUJNMRDPKDDBNK-NHYWBVRUSA-N
MW385.47 g/mol
LogP2.60
Rot. Bonds4

About 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide

4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 166790808) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID166790808
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc([C@@H](N)[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C19H20FN5OS/c20-12-5-3-10(4-6-12)14-8-13-16(15(21)11-2-1-7-23-9-11)24-25-17(19(22)26)18(13)27-14/h3-6,8,11,15,23H,1-2,7,9,21H2,(H2,22,26)/t11-,15-/m0/s1
InChIKeyPUJNMRDPKDDBNK-NHYWBVRUSA-N
XLogP2.60
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 51034871
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CID 58103144
CID 58103150
CID 58103150
CID 58103172
CID 58103172
CID 58103174
CID 58103174
CID 58103182
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CID 58103187
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CID 58103190
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CID 58103191

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 166790808) is 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide is NC(=O)c1nnc([C@@H](N)[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is PUJNMRDPKDDBNK-NHYWBVRUSA-N. The full InChI is InChI=1S/C19H20FN5OS/c20-12-5-3-10(4-6-12)14-8-13-16(15(21)11-2-1-7-23-9-11)24-25-17(19(22)26)18(13)27-14/h3-6,8,11,15,23H,1-2,7,9,21H2,(H2,22,26)/t11-,15-/m0/s1.
What are the key properties of 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide?
4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-[(3S)-piperidin-3-yl]methyl]-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 166790808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).