6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C22H28FN9O2 — CID 139316109

IUPAC6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C4=NNNN4)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C22H28FN9O2/c1-12(2)27-16-8-17(24-10-15(16)21(33)25-11-19(23)22(3,4)34)18-6-5-14-7-13(9-26-32(14)18)20-28-30-31-29-20/h5-10,12,19,30-31,34H,11H2,1-4H3,(H,24,27)(H,25,33)(H,28,29)/t19-/m1/s1
InChIKeyCPIRNQFVFORXMM-LJQANCHMSA-N
MW469.53 g/mol
LogP1.33
Rot. Bonds8

About 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 139316109) has the molecular formula C22H28FN9O2 and a molecular weight of 469.53 g/mol. Its IUPAC name is 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID139316109
Molecular FormulaC22H28FN9O2
Molecular Weight469.53 g/mol
Exact Mass469.23
IUPAC Name6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C4=NNNN4)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C22H28FN9O2/c1-12(2)27-16-8-17(24-10-15(16)21(33)25-11-19(23)22(3,4)34)18-6-5-14-7-13(9-26-32(14)18)20-28-30-31-29-20/h5-10,12,19,30-31,34H,11H2,1-4H3,(H,24,27)(H,25,33)(H,28,29)/t19-/m1/s1
InChIKeyCPIRNQFVFORXMM-LJQANCHMSA-N
XLogP1.33
TPSA140.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 139316109) is 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C4=NNNN4)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is CPIRNQFVFORXMM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28FN9O2/c1-12(2)27-16-8-17(24-10-15(16)21(33)25-11-19(23)22(3,4)34)18-6-5-14-7-13(9-26-32(14)18)20-28-30-31-29-20/h5-10,12,19,30-31,34H,11H2,1-4H3,(H,24,27)(H,25,33)(H,28,29)/t19-/m1/s1.
What are the key properties of 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 1.33, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 139316109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).