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

C24H25F3N8O2 — CID 118124930

IUPACN-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2CCCNc3ccc(-c4ccnc(N5CCC(C(F)(F)F)C5)c4)nc32)ncn1
InChIInChI=1S/C24H25F3N8O2/c1-37-21-12-19(30-14-31-21)33-23(36)35-9-2-7-28-18-4-3-17(32-22(18)35)15-5-8-29-20(11-15)34-10-6-16(13-34)24(25,26)27/h3-5,8,11-12,14,16,28H,2,6-7,9-10,13H2,1H3,(H,30,31,33,36)
InChIKeyFPEAXUXCMLQZCY-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.18
Rot. Bonds4

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

N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124930) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124930
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC NameN-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2CCCNc3ccc(-c4ccnc(N5CCC(C(F)(F)F)C5)c4)nc32)ncn1
InChIInChI=1S/C24H25F3N8O2/c1-37-21-12-19(30-14-31-21)33-23(36)35-9-2-7-28-18-4-3-17(32-22(18)35)15-5-8-29-20(11-15)34-10-6-16(13-34)24(25,26)27/h3-5,8,11-12,14,16,28H,2,6-7,9-10,13H2,1H3,(H,30,31,33,36)
InChIKeyFPEAXUXCMLQZCY-UHFFFAOYSA-N
XLogP4.18
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124930) is N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is COc1cc(NC(=O)N2CCCNc3ccc(-c4ccnc(N5CCC(C(F)(F)F)C5)c4)nc32)ncn1.
What is the InChIKey of N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is FPEAXUXCMLQZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-37-21-12-19(30-14-31-21)33-23(36)35-9-2-7-28-18-4-3-17(32-22(18)35)15-5-8-29-20(11-15)34-10-6-16(13-34)24(25,26)27/h3-5,8,11-12,14,16,28H,2,6-7,9-10,13H2,1H3,(H,30,31,33,36).
What are the key properties of N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).