7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C23H24F2N8O2 — CID 118124946

IUPAC7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2CCCNc3ccc(-c4ccnc(N5CCC(F)(F)C5)c4)nc32)ncn1
InChIInChI=1S/C23H24F2N8O2/c1-35-20-12-18(28-14-29-20)31-22(34)33-9-2-7-26-17-4-3-16(30-21(17)33)15-5-8-27-19(11-15)32-10-6-23(24,25)13-32/h3-5,8,11-12,14,26H,2,6-7,9-10,13H2,1H3,(H,28,29,31,34)
InChIKeyLYJXRBZBMUKYMI-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.64
Rot. Bonds4

About 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124946) has the molecular formula C23H24F2N8O2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124946
Molecular FormulaC23H24F2N8O2
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2CCCNc3ccc(-c4ccnc(N5CCC(F)(F)C5)c4)nc32)ncn1
InChIInChI=1S/C23H24F2N8O2/c1-35-20-12-18(28-14-29-20)31-22(34)33-9-2-7-26-17-4-3-16(30-21(17)33)15-5-8-27-19(11-15)32-10-6-23(24,25)13-32/h3-5,8,11-12,14,26H,2,6-7,9-10,13H2,1H3,(H,28,29,31,34)
InChIKeyLYJXRBZBMUKYMI-UHFFFAOYSA-N
XLogP3.64
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124946) is 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is COc1cc(NC(=O)N2CCCNc3ccc(-c4ccnc(N5CCC(F)(F)C5)c4)nc32)ncn1.
What is the InChIKey of 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is LYJXRBZBMUKYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O2/c1-35-20-12-18(28-14-29-20)31-22(34)33-9-2-7-26-17-4-3-16(30-21(17)33)15-5-8-27-19(11-15)32-10-6-23(24,25)13-32/h3-5,8,11-12,14,26H,2,6-7,9-10,13H2,1H3,(H,28,29,31,34).
What are the key properties of 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).