7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C23H25FN8OS — CID 146393652

IUPAC7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(NC[C@@H](F)C(C)(C)O)s1
InChIInChI=1S/C23H25FN8OS/c1-13(2)29-17-8-18(19-6-5-15-7-14(9-25)10-28-32(15)19)26-11-16(17)21-30-31-22(34-21)27-12-20(24)23(3,4)33/h5-8,10-11,13,20,33H,12H2,1-4H3,(H,26,29)(H,27,31)/t20-/m1/s1
InChIKeyMFBCXMSBDSPPOP-HXUWFJFHSA-N
MW480.57 g/mol
LogP4.13
Rot. Bonds8

About 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146393652) has the molecular formula C23H25FN8OS and a molecular weight of 480.57 g/mol. Its IUPAC name is 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146393652
Molecular FormulaC23H25FN8OS
Molecular Weight480.57 g/mol
Exact Mass480.19
IUPAC Name7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(NC[C@@H](F)C(C)(C)O)s1
InChIInChI=1S/C23H25FN8OS/c1-13(2)29-17-8-18(19-6-5-15-7-14(9-25)10-28-32(15)19)26-11-16(17)21-30-31-22(34-21)27-12-20(24)23(3,4)33/h5-8,10-11,13,20,33H,12H2,1-4H3,(H,26,29)(H,27,31)/t20-/m1/s1
InChIKeyMFBCXMSBDSPPOP-HXUWFJFHSA-N
XLogP4.13
TPSA124.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146393652) is 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(NC[C@@H](F)C(C)(C)O)s1.
What is the InChIKey of 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is MFBCXMSBDSPPOP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN8OS/c1-13(2)29-17-8-18(19-6-5-15-7-14(9-25)10-28-32(15)19)26-11-16(17)21-30-31-22(34-21)27-12-20(24)23(3,4)33/h5-8,10-11,13,20,33H,12H2,1-4H3,(H,26,29)(H,27,31)/t20-/m1/s1.
What are the key properties of 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 480.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).