2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol

C63H60FN17O3S3 — CID 161140858

About 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol

2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol (PubChem CID 161140858) has the molecular formula C63H60FN17O3S3 and a molecular weight of 1218.49 g/mol. Its IUPAC name is 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol
• PubChem CID: 161140858
• Molecular Formula: C63H60FN17O3S3
• Molecular Weight: 1218.49 g/mol
• Exact Mass: 1217.42
• IUPAC Name: 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol
• SMILES: CC1(C)C=C(c2nc3cnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)CC(C)(C)N1.CN1C[C@H](F)[C@H](Nc2nc3nnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(C3=CCNCC3)nc2cn1
• InChI: InChI=1S/C24H25N5OS.C20H17N5OS.C19H18FN7OS/c1-23(2)9-15(10-24(3,4)29-23)22-28-19-13-25-18(8-21(19)31-22)17-6-5-14(7-20(17)30)16-11-26-27-12-16;26-18-7-13(14-9-23-24-10-14)1-2-15(18)16-8-19-17(11-22-16)25-20(27-19)12-3-5-21-6-4-12;1-27-8-13(20)15(9-27)23-19-24-18-17(29-19)5-14(25-26-18)12-3-2-10(4-16(12)28)11-6-21-22-7-11/h5-9,11-13,29-30H,10H2,1-4H3,(H,26,27);1-3,7-11,21,26H,4-6H2,(H,23,24);2-7,13,15,28H,8-9H2,1H3,(H,21,22)(H,23,24,26)/t;;13-,15+/m..0/s1
• InChIKey: UNKQVFMCPYAHKR-BTSZRQIQSA-N
• XLogP: 12.13
• TPSA: 276.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.49
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol?

The IUPAC name of 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol (CID 161140858) is 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol.

What is the SMILES notation for 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol?

The canonical SMILES for 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol is CC1(C)C=C(c2nc3cnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)CC(C)(C)N1.CN1C[C@H](F)[C@H](Nc2nc3nnc(-c4ccc(-c5cn[nH]c5)cc4O)cc3s2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(C3=CCNCC3)nc2cn1.

What is the InChIKey of 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol?

The InChIKey is UNKQVFMCPYAHKR-BTSZRQIQSA-N. The full InChI is InChI=1S/C24H25N5OS.C20H17N5OS.C19H18FN7OS/c1-23(2)9-15(10-24(3,4)29-23)22-28-19-13-25-18(8-21(19)31-22)17-6-5-14(7-20(17)30)16-11-26-27-12-16;26-18-7-13(14-9-23-24-10-14)1-2-15(18)16-8-19-17(11-22-16)25-20(27-19)12-3-5-21-6-4-12;1-27-8-13(20)15(9-27)23-19-24-18-17(29-19)5-14(25-26-18)12-3-2-10(4-16(12)28)11-6-21-22-7-11/h5-9,11-13,29-30H,10H2,1-4H3,(H,26,27);1-3,7-11,21,26H,4-6H2,(H,23,24);2-7,13,15,28H,8-9H2,1H3,(H,21,22)(H,23,24,26)/t;;13-,15+/m..0/s1.

What are the key properties of 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol?

2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol has a molecular weight of 1218.49 g/mol, XLogP of 12.13, 10 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[2-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenol is sourced from PubChem (CID 161140858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).