7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₃₁H₃₂FN₇O₃ — CID 153486163

About 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 153486163) has the molecular formula C₃₁H₃₂FN₇O₃ and a molecular weight of 569.64 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 153486163
• Molecular Formula: C₃₁H₃₂FN₇O₃
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.26
• IUPAC Name: 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)NC3CC[C@H]3O)cnn12
• InChI: InChI=1S/C31H32FN7O3/c1-37(16-19-6-3-2-4-7-19)28-14-25(35-30-21(15-34-39(28)30)31(41)36-24-9-10-27(24)40)22-17-38(26-11-13-42-18-23(26)32)29-20(22)8-5-12-33-29/h2-8,12,14-15,17,23-24,26-27,40H,9-11,13,16,18H2,1H3,(H,36,41)/t23-,24?,26-,27-/m1/s1
• InChIKey: RTCFDPDWRFWPLD-MOGGUXGYSA-N
• XLogP: 3.93
• TPSA: 109.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 153486163) is 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)NC3CC[C@H]3O)cnn12.

What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RTCFDPDWRFWPLD-MOGGUXGYSA-N. The full InChI is InChI=1S/C31H32FN7O3/c1-37(16-19-6-3-2-4-7-19)28-14-25(35-30-21(15-34-39(28)30)31(41)36-24-9-10-27(24)40)22-17-38(26-11-13-42-18-23(26)32)29-20(22)8-5-12-33-29/h2-8,12,14-15,17,23-24,26-27,40H,9-11,13,16,18H2,1H3,(H,36,41)/t23-,24?,26-,27-/m1/s1.

What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 569.64 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 153486163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153486163 — identifiers, structure, computed properties (public domain)

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