1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C25H25F5N6 — CID 142991038

IUPAC1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESFc1ccc(-c2cc(N3CCCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCCC3)n2)cc1F
InChIInChI=1S/C25H25F5N6/c26-19-7-6-17(15-20(19)27)21-16-22(33-24(32-21)36-9-1-2-10-36)34-11-4-12-35(14-13-34)23-18(25(28,29)30)5-3-8-31-23/h3,5-8,15-16H,1-2,4,9-14H2
InChIKeyQQJWRSZFCFHIRE-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.15
Rot. Bonds4

About 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 142991038) has the molecular formula C25H25F5N6 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID142991038
Molecular FormulaC25H25F5N6
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESFc1ccc(-c2cc(N3CCCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCCC3)n2)cc1F
InChIInChI=1S/C25H25F5N6/c26-19-7-6-17(15-20(19)27)21-16-22(33-24(32-21)36-9-1-2-10-36)34-11-4-12-35(14-13-34)23-18(25(28,29)30)5-3-8-31-23/h3,5-8,15-16H,1-2,4,9-14H2
InChIKeyQQJWRSZFCFHIRE-UHFFFAOYSA-N
XLogP5.15
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 142991038) is 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is Fc1ccc(-c2cc(N3CCCN(c4ncccc4C(F)(F)F)CC3)nc(N3CCCC3)n2)cc1F.
What is the InChIKey of 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is QQJWRSZFCFHIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N6/c26-19-7-6-17(15-20(19)27)21-16-22(33-24(32-21)36-9-1-2-10-36)34-11-4-12-35(14-13-34)23-18(25(28,29)30)5-3-8-31-23/h3,5-8,15-16H,1-2,4,9-14H2.
What are the key properties of 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 504.51 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 142991038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).