(1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate

C23H30F2N4O3 — CID 171540948

IUPAC(1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate
SMILESCCCC(C(=O)NC=C1CC1)c1c(F)cc(N2CC(NC(=O)OC3CN(C)C3)C2)cc1F
InChIInChI=1S/C23H30F2N4O3/c1-3-4-18(22(30)26-9-14-5-6-14)21-19(24)7-16(8-20(21)25)29-10-15(11-29)27-23(31)32-17-12-28(2)13-17/h7-9,15,17-18H,3-6,10-13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyNKESHFYILHFQKA-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.87
Rot. Bonds8

About (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate

(1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate (PubChem CID 171540948) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Name(1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate
PubChem CID171540948
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name(1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate
SMILESCCCC(C(=O)NC=C1CC1)c1c(F)cc(N2CC(NC(=O)OC3CN(C)C3)C2)cc1F
InChIInChI=1S/C23H30F2N4O3/c1-3-4-18(22(30)26-9-14-5-6-14)21-19(24)7-16(8-20(21)25)29-10-15(11-29)27-23(31)32-17-12-28(2)13-17/h7-9,15,17-18H,3-6,10-13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyNKESHFYILHFQKA-UHFFFAOYSA-N
XLogP2.87
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The IUPAC name of (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate (CID 171540948) is (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate.
What is the SMILES notation for (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The canonical SMILES for (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate is CCCC(C(=O)NC=C1CC1)c1c(F)cc(N2CC(NC(=O)OC3CN(C)C3)C2)cc1F.
What is the InChIKey of (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The InChIKey is NKESHFYILHFQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-3-4-18(22(30)26-9-14-5-6-14)21-19(24)7-16(8-20(21)25)29-10-15(11-29)27-23(31)32-17-12-28(2)13-17/h7-9,15,17-18H,3-6,10-13H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate?
(1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate has a molecular weight of 448.51 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylazetidin-3-yl) N-[1-[4-[1-(cyclopropylidenemethylamino)-1-oxopentan-2-yl]-3,5-difluorophenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 171540948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).