4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide

C32H33FN6O3 — CID 135205456

About 4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide

4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide (PubChem CID 135205456) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
• PubChem CID: 135205456
• Molecular Formula: C32H33FN6O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: 4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
• SMILES: CC1(C(=O)N2CC[C@@H](Nc3n[nH]c4nccc(-c5ccc(CNC(=O)c6ccc(C7CC7)cc6)c(F)c5)c34)C2)COC1
• InChI: InChI=1S/C32H33FN6O3/c1-32(17-42-18-32)31(41)39-13-11-24(16-39)36-29-27-25(10-12-34-28(27)37-38-29)22-8-9-23(26(33)14-22)15-35-30(40)21-6-4-20(5-7-21)19-2-3-19/h4-10,12,14,19,24H,2-3,11,13,15-18H2,1H3,(H,35,40)(H2,34,36,37,38)/t24-/m1/s1
• InChIKey: IFWVXSBVHPNBLE-XMMPIXPASA-N
• XLogP: 4.62
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide (CID 135205456) is 4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide.

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

The canonical SMILES for 4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide is CC1(C(=O)N2CC[C@@H](Nc3n[nH]c4nccc(-c5ccc(CNC(=O)c6ccc(C7CC7)cc6)c(F)c5)c34)C2)COC1.

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

The InChIKey is IFWVXSBVHPNBLE-XMMPIXPASA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-32(17-42-18-32)31(41)39-13-11-24(16-39)36-29-27-25(10-12-34-28(27)37-38-29)22-8-9-23(26(33)14-22)15-35-30(40)21-6-4-20(5-7-21)19-2-3-19/h4-10,12,14,19,24H,2-3,11,13,15-18H2,1H3,(H,35,40)(H2,34,36,37,38)/t24-/m1/s1.

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

4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide has a molecular weight of 568.65 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[[2-fluoro-4-[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 135205456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).