(6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone

C20H19ClF2N4O — CID 87604083

IUPAC(6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone
SMILESO=C(c1cc(Cl)ncn1)c1cn(CCCN2CCC(F)(F)C2)c2ccccc12
InChIInChI=1S/C20H19ClF2N4O/c21-18-10-16(24-13-25-18)19(28)15-11-27(17-5-2-1-4-14(15)17)8-3-7-26-9-6-20(22,23)12-26/h1-2,4-5,10-11,13H,3,6-9,12H2
InChIKeyPVBNHDHZCVMNKT-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.05
Rot. Bonds6

About (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone

(6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone (PubChem CID 87604083) has the molecular formula C20H19ClF2N4O and a molecular weight of 404.85 g/mol. Its IUPAC name is (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone
PubChem CID87604083
Molecular FormulaC20H19ClF2N4O
Molecular Weight404.85 g/mol
Exact Mass404.12
IUPAC Name(6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone
SMILESO=C(c1cc(Cl)ncn1)c1cn(CCCN2CCC(F)(F)C2)c2ccccc12
InChIInChI=1S/C20H19ClF2N4O/c21-18-10-16(24-13-25-18)19(28)15-11-27(17-5-2-1-4-14(15)17)8-3-7-26-9-6-20(22,23)12-26/h1-2,4-5,10-11,13H,3,6-9,12H2
InChIKeyPVBNHDHZCVMNKT-UHFFFAOYSA-N
XLogP4.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone?
The IUPAC name of (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone (CID 87604083) is (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone.
What is the SMILES notation for (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone?
The canonical SMILES for (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone is O=C(c1cc(Cl)ncn1)c1cn(CCCN2CCC(F)(F)C2)c2ccccc12.
What is the InChIKey of (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone?
The InChIKey is PVBNHDHZCVMNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O/c21-18-10-16(24-13-25-18)19(28)15-11-27(17-5-2-1-4-14(15)17)8-3-7-26-9-6-20(22,23)12-26/h1-2,4-5,10-11,13H,3,6-9,12H2.
What are the key properties of (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone?
(6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone has a molecular weight of 404.85 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrimidin-4-yl)-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-3-yl]methanone is sourced from PubChem (CID 87604083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).