1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C16H21FN6O — CID 138377938

IUPAC1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C16H21FN6O/c1-21-14(5-6-20-21)3-4-15(24)22-7-2-8-23(10-9-22)16-18-11-13(17)12-19-16/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyDMNVQWTVZUPZPL-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.02
Rot. Bonds4

About 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 138377938) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID138377938
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C16H21FN6O/c1-21-14(5-6-20-21)3-4-15(24)22-7-2-8-23(10-9-22)16-18-11-13(17)12-19-16/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyDMNVQWTVZUPZPL-UHFFFAOYSA-N
XLogP1.02
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 138377938) is 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1CCCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is DMNVQWTVZUPZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-21-14(5-6-20-21)3-4-15(24)22-7-2-8-23(10-9-22)16-18-11-13(17)12-19-16/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 332.38 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoropyrimidin-2-yl)-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 138377938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).