N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide

C25H22FN7OS — CID 135204985

About N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide

N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 135204985) has the molecular formula C25H22FN7OS and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide
• PubChem CID: 135204985
• Molecular Formula: C25H22FN7OS
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.16
• IUPAC Name: N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide
• SMILES: O=C(NCc1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1F)c1ccc2scnc2c1
• InChI: InChI=1S/C25H22FN7OS/c26-19-9-14(18-6-8-28-23-22(18)24(33-32-23)31-17-5-7-27-12-17)1-2-16(19)11-29-25(34)15-3-4-21-20(10-15)30-13-35-21/h1-4,6,8-10,13,17,27H,5,7,11-12H2,(H,29,34)(H2,28,31,32,33)/t17-/m1/s1
• InChIKey: CRXUECNUMDYZNJ-QGZVFWFLSA-N
• XLogP: 4.08
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide (CID 135204985) is N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide is O=C(NCc1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCNC4)c23)cc1F)c1ccc2scnc2c1.

What is the InChIKey of N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide?

The InChIKey is CRXUECNUMDYZNJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22FN7OS/c26-19-9-14(18-6-8-28-23-22(18)24(33-32-23)31-17-5-7-27-12-17)1-2-16(19)11-29-25(34)15-3-4-21-20(10-15)30-13-35-21/h1-4,6,8-10,13,17,27H,5,7,11-12H2,(H,29,34)(H2,28,31,32,33)/t17-/m1/s1.

What are the key properties of N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide?

N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 135204985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).